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GraphCG

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  1. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/generated_latent_z.npy +3 -0
  2. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_0.csv +0 -0
  3. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_1.csv +0 -0
  4. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_2.csv +0 -0
  5. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_3.csv +0 -0
  6. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_4.csv +0 -0
  7. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_5.csv +0 -0
  8. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_6.csv +0 -0
  9. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_7.csv +0 -0
  10. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_8.csv +0 -0
  11. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/manipulated_data/direction_9.csv +0 -0
  12. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_01/10_500_random_1_2_0_0_2_20/output.txt +1141 -0
  13. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/generated_latent_z.npy +3 -0
  14. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_0.csv +0 -0
  15. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_1.csv +0 -0
  16. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_2.csv +0 -0
  17. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_3.csv +0 -0
  18. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_4.csv +0 -0
  19. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_5.csv +0 -0
  20. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_6.csv +0 -0
  21. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_7.csv +0 -0
  22. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_8.csv +0 -0
  23. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/manipulated_data/direction_9.csv +0 -0
  24. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/output.txt +1222 -0
  25. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/generated_latent_z.npy +3 -0
  26. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_0.csv +0 -0
  27. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_1.csv +0 -0
  28. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_2.csv +0 -0
  29. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_3.csv +0 -0
  30. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_4.csv +0 -0
  31. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_5.csv +0 -0
  32. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_6.csv +0 -0
  33. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_7.csv +0 -0
  34. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_8.csv +0 -0
  35. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/manipulated_data/direction_9.csv +0 -0
  36. MoFlow/results_manupulation/zinc250k/GraphCG_editing_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/output.txt +1222 -0
  37. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/generated_latent_z.npy +3 -0
  38. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_0.csv +0 -0
  39. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_1.csv +0 -0
  40. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_2.csv +0 -0
  41. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_3.csv +0 -0
  42. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_4.csv +0 -0
  43. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_5.csv +0 -0
  44. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_6.csv +0 -0
  45. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_7.csv +0 -0
  46. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_8.csv +0 -0
  47. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/manipulated_data/direction_9.csv +0 -0
  48. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_01/10_500_random_1_2_1_1_20/output.txt +1141 -0
  49. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_02/10_500_random_1_2_0_0_100/generated_latent_z.npy +3 -0
  50. MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_02/10_500_random_1_2_0_0_100/manipulated_data/direction_0.csv +0 -0
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0
  0%| | 0/20 [00:00<?, ?it/s]epoch: 0 loss: 2.326577353348351
 
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  5%|▌ | 1/20 [00:00<00:04, 4.61it/s]epoch: 1 loss: 2.3265368874970616
 
 
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  15%|█▌ | 3/20 [00:00<00:03, 5.66it/s]epoch: 3 loss: 2.3265517177219524
 
 
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  25%|██▌ | 5/20 [00:00<00:02, 6.74it/s]epoch: 5 loss: 2.326541325126939
 
 
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  35%|███▌ | 7/20 [00:00<00:01, 7.76it/s]epoch: 7 loss: 2.3265328354505197
 
 
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  45%|████▌ | 9/20 [00:00<00:01, 8.70it/s]epoch: 9 loss: 2.3265342854162405
 
 
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  55%|█████▌ | 11/20 [00:01<00:00, 9.51it/s]epoch: 11 loss: 2.326524463515077
 
 
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  65%|██████▌ | 13/20 [00:01<00:00, 10.17it/s]epoch: 13 loss: 2.3265338015417134
 
 
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  75%|███████▌ | 15/20 [00:01<00:00, 10.69it/s]epoch: 15 loss: 2.3265183212064375
 
 
9
  85%|████████▌ | 17/20 [00:01<00:00, 11.09it/s]epoch: 17 loss: 2.3265308799316733
 
 
10
  95%|█████████▌| 19/20 [00:01<00:00, 11.39it/s]epoch: 19 loss: 2.326532175331163
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ --model_dir ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask -snapshot model_snapshot_epoch_200 --gpu 0 --hyperparams-path moflow-params.json --batch-size 256 --data_name zinc250k --epochs 20 --num_manipulation 100 --num_sample 500 --num_direction 10 --embedding_function=Direction_Embedding_01 --contrastive_SSL=contrastive_SSL_01 --alpha_step_option=random --alpha_step_option_random_num=1 --SSL_noise_level=2 --alpha_01=2 --alpha_02=0 --alpha_03=0 --output_folder=results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_01/10_500_random_1_2_0_0_2
2
+ Tue Aug 23 08:48:50 PDT 2022
3
+ start
4
+ Found local copy...
5
+ Found local copy...
6
+ Found local copy...
7
+ SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
8
+ probability=True)
9
+ RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
10
+ RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
11
+ Start at Time: Tue Aug 23 08:50:20 2022
12
+ Loading model from ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/model_snapshot_epoch_200
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+ Loading hyperparamaters from ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/moflow-params.json
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+ manipulation_folder results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_01/10_500_random_1_2_0_0_2
15
+ loading snapshot: ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/model_snapshot_epoch_200
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+ Hyper-parameters:
17
+ -------------------- ------------------------------------------------------------------------------------------------
18
+ b_n_type 4
19
+ b_n_flow 10
20
+ b_n_block 1
21
+ b_n_squeeze 19
22
+ b_hidden_ch [512, 512]
23
+ b_affine True
24
+ b_conv_lu 2
25
+ a_n_node 38
26
+ a_n_type 10
27
+ a_hidden_gnn [256]
28
+ a_hidden_lin [512, 64]
29
+ a_n_flow 38
30
+ a_n_block 1
31
+ mask_row_size_list [1]
32
+ mask_row_stride_list [1]
33
+ a_affine True
34
+ path results/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/moflow-params.json
35
+ learn_dist 1
36
+ seed 1
37
+ noise_scale 0.6
38
+ -------------------- ------------------------------------------------------------------------------------------------
39
+ model.ln_var: 1.12
40
+ Device: cuda:0
41
+ loading train/valid split information from: ./data/valid_idx_zinc.json
42
+ Loading file ./data/zinc250k_relgcn_kekulized_ggnp.npz
43
+ Loading trained model and data done! Time 132.74 seconds
44
+ Generate latent with reconstruction.
45
+ valid molecules: 500/500
46
+ [0] COC(=O)C(CN1CC(=O)N(C)CC1=O)NC(C)=O
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+ [1] CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(N)s2)CC1
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+ [2] Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2C)cc1
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+ [3] O=C(c1ccc2oc(=O)n(CC(=O)N3CCc4ccccc43)c2c1)N1CCCC1
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+ [4] COCCN1C(=O)NC(=N)C12CCC(C)C(C)C2
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+ [5] Cc1cc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)O)c2)no1
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+ [6] CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)s1
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+ [7] CC(CNC(=O)c1cnccn1)c1nc(-c2ccccc2)no1
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+ [8] CC(NCc1ccccn1)c1ccc(Cl)cc1
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+ [9] COCCn1c(S)nc2cc(C(=O)NCCN(C)C)ccc2c1=O
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+ [10] CCCN(Cc1ccccc1)C(=O)NCc1ccccc1-n1ccnc1
57
+ [11] CCC(c1ccccc1)S(=O)Cc1cccc(F)c1
58
+ [12] O=C(CCc1ccco1)NC1CCCCCC1C(=O)O
59
+ [13] COc1cc(C)c(-n2cnc3ccccc32)cc1C
60
+ [14] OCC1CCN(Cc2cccc(OCc3ccccc3F)c2)C1
61
+ [15] COCCNCc1c[nH]nc1C1CCCC1
62
+ [16] CCCCOc1ccc(C(=O)N2CCN(C3=NN=C(c4ccccc4)CS3)CC2)cc1
63
+ [17] CC1(C)CCc2ccccc2C1NCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21
64
+ [18] Cc1ccc(OC(C)C(C)O)c(CNCC(C)C)n1
65
+ [19] CCn1c(SCC(=O)NC(C)C)nc2sc(-c3ccccc3)c(C)c2c1=O
66
+ [20] OC(c1cccc(Cl)c1F)C1CCOC2(CCSCC2)C1
67
+ [21] CCC(C#N)OC(=O)C1CCCC(NC(=O)OC(C)(C)C)C1
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+ [22] C1=C(c2ccccc2)N=NC1C1NNC2SC(c3ccccc3)=NN21
69
+ [23] O=C(c1cc2ccccc2s1)N1CCN(c2ccncc2)CC1
70
+ [24] CC1N=C(CCNC(=O)CCC2=c3ccccc3=NC2)CS1
71
+ [25] COc1ccc(CNCc2ccc(C)cc2C)cc1OC
72
+ [26] O=C(NCCCN1CCCC(c2nccs2)C1)C(F)(F)F
73
+ [27] CCC(NC(=O)Nc1c(C)nn(CC)c1C)c1ccc(OC)cc1
74
+ [28] N#Cc1c(NC(=O)CSc2nccn2Cc2ccccc2)sc2c1CCC2
75
+ [29] CCc1nc(CNC2CC2)cs1
76
+ [30] COc1cc(OC)c(OC)cc1CN1CC(N)CC1C(=O)NC(C)C
77
+ [31] CC(CCCO)NCc1c(-c2ccccc2)nn(C)c1Cl
78
+ [32] Cc1cc2c(cc1C)OC(C(=O)N1CCCC(CCC(N)=O)C1)C2
79
+ [33] COc1ccc(OC)c(-c2csc(-c3ccccc3)n2)c1
80
+ [34] CN(Cc1nccn1C(F)F)C(=O)Nc1ccc2oc(C3CC3)nc2c1
81
+ [35] CCNC1(C#N)CCCC1CCOc1ccc(CO)cc1
82
+ [36] CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3ccccc3F)ccc2O1
83
+ [37] Cn1cc(-c2nn3c(-c4cccnc4)nnc3s2)cn1
84
+ [38] CCNC(=O)CN(CC)S(=O)(=O)c1cc2ccccc2o1
85
+ [39] CCOc1cc(C=C2SC(=S)N(CC)C2=O)cc(I)c1O
86
+ [40] O=[N+](O)c1cc([N+](=O)O)c2nonc2c1Nc1ccccc1
87
+ [41] CCc1ccc(-c2noc(CSCc3ccnn3C)n2)cc1
88
+ [42] CC(CO)CSc1nc2ccccc2cc1C(N)=NO
89
+ [43] Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1F
90
+ [44] O=C(CN1CCN(C(=O)N2CCOCC2)CC1)NCc1ccc(F)cc1
91
+ [45] COc1ccc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1
92
+ [46] Cc1nnc(SCC(=O)Nc2cccc(O)c2)o1
93
+ [47] CCOc1cc(CN2CCN(c3cncc(OC)n3)CC2)ccc1OC
94
+ [48] CC(C)OC(=O)C(C#N)=Cc1ccc(C(C)(C)C)cc1
95
+ [49] CCCNC(=O)NC(=O)COC(=O)CCC(=O)c1ccc(C)s1
96
+ [50] c1cnc(N2CCCC(CNCc3cnc4cnccn34)C2)nc1
97
+ [51] O=C(C(Cl)S(=O)(=O)c1ccccc1)N1CCOCC1
98
+ [52] CCCNC(=O)c1c(N=Cc2ccc(C(F)(F)F)cc2)cnn1C
99
+ [53] CC(NC(=O)CCNS(=O)(=O)c1ccc(F)cc1)c1cccc2ccccc12
100
+ [54] O=C(c1cnccn1)N1CC(C(=O)N(Cc2ccccc2)Cc2ccccc2)C1
101
+ [55] COc1ccc(N2CCC(NC(=O)NC(C)c3cn(C)nc3C)CC2)cc1
102
+ [56] COc1cccc(NC(=O)N2CCSC23C(=O)N(Cc2ccc(F)c(F)c2)c2ccccc23)c1
103
+ [57] Cc1ccc(NC(=O)CS(=O)(=O)Cc2cccc3ccccc23)c(C)c1
104
+ [58] COc1ccc(OC)c(C=NNC(=O)COc2ccc(C)cc2Br)c1
105
+ [59] OC1CCCCC1N1CCC(NC2CCCC2Cc2ccccc2)CC1
106
+ [60] COc1cc([N+](=O)O)ccc1-c1ccc(C=NNC(=O)c2ccccc2)o1
107
+ [61] CC(NC(=O)NC(c1cccc(C(F)(F)F)c1)C1CC1)c1nncn1C
108
+ [62] CC(=O)Nc1cccc(C(=O)NCCC(C)C)c1
109
+ [63] CN(Cc1nnc(C2CC2)n1C)C(=O)c1cccnc1OCC(F)F
110
+ [64] CC1CN(C(=O)c2ncccc2OCC(F)(F)F)CC(C)O1
111
+ [65] Cc1nc([N+](=O)O)cn1CCC(=O)OC(C)c1ccc(Cl)s1
112
+ [66] CCOc1ccc(CC(=O)NC(CC)c2c(C)nn(C)c2C)cc1
113
+ [67] CSCCNC(=O)CC1C(=O)NCCN1Cc1cccs1
114
+ [68] CC1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)C(C)C1
115
+ [69] COC(=O)C(C)(COc1ccccc1)NC(=O)c1cccc2[nH]ccc12
116
+ [70] O=C1CCCC1CCSc1n[nH]c(=O)n1C1CC1
117
+ [71] O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1
118
+ [72] CC1CCCC(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)C1C
119
+ [73] NC(=S)NN=CCc1nnnn1-c1ccccc1
120
+ [74] CC(NC(=O)CSc1nc(N)c2ccsc2n1)c1ccccc1
121
+ [75] COc1cccc(Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c1
122
+ [76] COC(CNC(=O)NCC(O)c1ccc(F)cc1)c1cccc(Cl)c1
123
+ [77] COc1ccc(-n2ccnc(SCc3cccc(F)c3)c2=O)cc1
124
+ [78] Cc1ccc([N+](=O)O)cc1NC(=O)C(C)Nc1cccc(NC(=O)C2CC2)c1
125
+ [79] Cc1ccc2c(CC(=O)OCC(=O)c3ccc4c(c3)OCO4)coc2c1
126
+ [80] COc1ccccc1C(C)NC(=O)CN1CCCSCC1
127
+ [81] CCCNC(=O)N(Cc1cccc(OC)c1)CC1CCCO1
128
+ [82] O=C(CC(c1ccccc1)c1ccccc1)NCc1ccccc1Cl
129
+ [83] O=C1CC(c2ccccc2F)SCCN1
130
+ [84] CC1(C)CCCC1Nc1cccc(Cl)c1C(N)=S
131
+ [85] N#CC(C(=O)CCc1ccco1)=C(O)Nc1ccccc1Br
132
+ [86] CC1CN(C(=O)c2cccc3cn[nH]c23)C(C)(C)CO1
133
+ [87] CC(NC1CCc2c(F)ccc(Br)c21)C1CCCO1
134
+ [88] CCNC(=O)C=Cc1cc2c(cc1OCC)CC(C)O2
135
+ [89] Cc1ccc(C)c(SCC(=O)NC2CCOCC2)c1
136
+ [90] CCS(=O)(=O)N(C)CC(=O)N1CCc2c([nH]c3ccccc23)C1
137
+ [91] CC(C)NC1(C#N)CCC(Oc2ccccc2F)C1
138
+ [92] CC(C)CCOC1CCN(C(=O)Nc2ccc3[nH]ccc3c2)C1
139
+ [93] Cc1c(C(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)c2ccccc2n1C
140
+ [94] CC(Nc1cnccc1N(C)C)c1ccoc1
141
+ [95] c1ccc(Cc2ccc(OCCN3CCOCC3)cc2)cc1
142
+ [96] Cc1c(NCC(C)(C)C)cccc1C(=O)NCCc1nnc2ccccn12
143
+ [97] CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)c1nc2ccccc2s1
144
+ [98] Cc1ccccc1C1=NOC(C2C=C(c3ccco3)N=N2)N1
145
+ [99] Cc1csc(C(C#N)=NOC(=O)C23CCC(C)(C(=O)O2)C3(C)C)n1
146
+ [100] Cc1ccc(-c2cnc(CCC(=O)Oc3ccccc3F)o2)cc1
147
+ [101] Cc1cc(C)c(NC(=O)CN(Cc2ccccc2F)C2CC2)c(C)c1
148
+ [102] Cc1cc(C)n(-c2ccc(C(=O)NCc3nnc4n3CCCC4)cc2)n1
149
+ [103] CN(CC(=O)Nc1ccc(Br)cc1Cl)CC(C)(C)CN
150
+ [104] O=C(NCCc1cccs1)NCCS(=O)c1ccccc1F
151
+ [105] CC(CCN)NC(=O)c1cc(C(F)(F)F)ccc1F
152
+ [106] CC(c1ccccc1)N(C)C(=O)CNc1c(F)cc(F)cc1F
153
+ [107] CCCNC(=O)CNC(=O)COc1ccc(Cl)cc1Cl
154
+ [108] Cc1cnc(C(C)NC(=O)CC(C)Cc2ccc(Cl)cc2)s1
155
+ [109] COc1ccccc1CCNC(=O)C1C2C=CC(CC2)C1C(=O)O
156
+ [110] COC(C)(C)CC(C)NC(=O)Nc1c(F)cccc1Br
157
+ [111] CNC1(C(=O)OC)CCCC1CCOC1CCC1
158
+ [112] CN(C)CCNC(=O)C1CCN(c2ccc(F)cc2[N+](=O)O)CC1
159
+ [113] Cc1cccc(OC(=O)Cc2ccon2)c1C
160
+ [114] CCCC1CN(C(=O)C2CCCN2C(=O)c2cccs2)CCO1
161
+ [115] CC1(C(=O)O)CCC(CBr)C1(C)C
162
+ [116] Cc1ccc(C)c(-c2cn3nc(C4CCCO4)sc3n2)c1
163
+ [117] CC(=O)c1ccccc1C(=O)Nc1ccc(OC2CCCCC2O)cc1
164
+ [118] CC12CCC(C(=O)C1=O)C2(C)CBr
165
+ [119] Cc1ccc(-c2noc3c(NCc4ccco4)nc(C)nc23)cc1
166
+ [120] CCC(C)NC(=O)C(N)Cc1ccccc1
167
+ [121] CC(C)(C)S(=O)CCNC(=O)NC1CCc2c(O)cccc21
168
+ [122] Cc1cc(C)c2nc(N(CCN3CCOCC3)C(=O)C3COc4ccccc4O3)sc2c1
169
+ [123] Cc1cc(NC(=O)C(C)Sc2nnc(-c3cccs3)n2C2CC2)no1
170
+ [124] CCOc1ccc(CN(C)C(=O)C2CC(=O)N(C)C2c2cccnc2)cc1
171
+ [125] COc1cc(C2=NC(=Cc3ccc(C)o3)C(=O)O2)ccc1OC(F)F
172
+ [126] CC(CCl)CS(=O)(=O)N1CCOC2CCCCC21
173
+ [127] Cc1cc(C)c2c(c1)N(C(=O)c1cccc(N3CCCNC3=O)c1)CCC2
174
+ [128] COC(=O)CC(c1ccccc1)c1cn(C)c2ccccc12
175
+ [129] CCn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc21
176
+ [130] COc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
177
+ [131] CC(CCO)CNC1CCOC2(CCC2)C1
178
+ [132] CCCn1c(CC(O)COCC)nc2ccccc21
179
+ [133] O=C(NNS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccc(COc2ccccc2)o1
180
+ [134] CCC(C)(NC(=O)NC1CCS(=O)(=O)C1)c1nc(C)cs1
181
+ [135] NCC1CCCCC1OCc1ccco1
182
+ [136] Cc1cc(C(=O)NC2CC(C)C2)c2cnn(C(C)C)c2n1
183
+ [137] N#Cc1cnn2cc(Br)cnc12
184
+ [138] CC(NC(=O)C1C=CC=NC1=S)c1ccccc1Br
185
+ [139] CCn1c(SC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1
186
+ [140] O=C(NCC1CCCCN1C(=O)c1cc(Cl)ccc1O)Nc1ccccc1
187
+ [141] Cc1ccccc1OC(=O)C(C)NC(=O)c1ccccc1
188
+ [142] NC(=O)c1cccc(NC(=O)c2cccs2)c1
189
+ [143] CCN(CC)c1ccc(C=C(C#N)c2ccccn2)cc1
190
+ [144] COc1cc(C2SC(C)C(=O)Nc3[nH]nc(C)c32)cc(OC)c1OC
191
+ [145] CCC1(C(=O)N2CCCC2CN)CCCC1
192
+ [146] Cc1ncoc1C(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
193
+ [147] Cc1cccc(C2(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)CCCC2)c1
194
+ [148] CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1ccc2c(c1)OCCO2
195
+ [149] O=C(NCC(O)c1ccco1)c1ccc(-n2cnc3ccccc32)cc1
196
+ [150] CC(Sc1nnc(SCc2ccc(C(C)C)cc2)s1)C(=O)N(C)C
197
+ [151] Cn1cccc1C(=O)NC(C)(C(=O)O)C(F)(F)F
198
+ [152] CN(C)CCN1C(=O)C2C3c4ccccc4C([N+](=O)O)(c4ccccc43)C2C1=O
199
+ [153] CS(=O)(=O)C1OC1c1ccc(Cl)cc1Cl
200
+ [154] Cc1ccc(S(C)(=O)=O)cc1NC(=O)N1CC(C)CC(C)C1
201
+ [155] CC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(C)C)C1
202
+ [156] CCc1ccc(C=c2sc(=C(C#N)C#N)n(-c3ccc(OC)cc3)c2=O)cc1
203
+ [157] CC(C)=CCCC(C)NC1CCN(C(C)c2ccncc2)CC1
204
+ [158] O=C(O)c1cc(F)ccc1N1CCCc2ccccc21
205
+ [159] CC1C(=O)N2CCCC2C(=O)N1C(C)c1ccccc1F
206
+ [160] CC(Oc1ccccc1)C(=O)NCC(c1ccccc1)N(C)C
207
+ [161] N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2NCc2ccco2)c1
208
+ [162] COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(Cl)c3)c2C1=O
209
+ [163] CCCC1CN(CC2CCCO2)c2ccccc2CN1
210
+ [164] COC(=O)C1CC(NC(=O)C2N=c3ccc(Cl)cc3=C2C)CN1C(C)C
211
+ [165] CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)Cc3cccc(C)c3)c2n1
212
+ [166] Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(SC(F)F)c1
213
+ [167] CCCCc1cc(NC(=O)c2ccc(SCC)nc2)[nH]n1
214
+ [168] O=C(Nc1cc(F)c(F)c(F)c1)C1CC(O)=Nc2c(-c3ccc(Cl)cc3)cnn21
215
+ [169] COc1cc(C2=NOC(C(=O)N3CCCC3)C2)cc(OC)c1OC
216
+ [170] CCc1cccc(CC)c1NC(=O)CS(=O)Cc1cc(C)no1
217
+ [171] Cc1ccc2nnc(C(=O)NCc3ccco3)nc2c1
218
+ [172] Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cccnc1
219
+ [173] O=C(c1cnc(C2CCCO2)s1)N1CCCC(N2CCCC2)CC1
220
+ [174] CCC(C)Oc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
221
+ [175] Cc1nccn1-c1ccc(CNC(=O)c2ccc(OCC(=O)N3C(C)CCCC3C)cc2)cc1F
222
+ [176] CCC(=O)Nc1ccc(Cl)c(NC(=O)NNc2ccc(F)cc2)c1
223
+ [177] CCc1cc(OC(=O)C2CCN(S(C)(=O)=O)CC2)ccc1Cl
224
+ [178] COCc1ccc(CNC(=O)CN2Cc3ccccc3N(C)CC2C)cc1
225
+ [179] CCOc1cccc(CN2CC(=O)NC3CCCCC32)c1OC(F)F
226
+ [180] COC(=O)c1c(NC(=O)C(C)[n+]2cc(Cl)n(C)c2)sc(C)c1C
227
+ [181] CCOC(=O)c1c(C(=O)c2ccsc2)cnn1C
228
+ [182] CC1(C(=O)Nc2ccc(Br)cn2)CC1(Cl)Cl
229
+ [183] CNC(c1ncc[nH]1)c1cc(Br)ccc1F
230
+ [184] Cc1nc(-c2cc3c(s2)CCN(CCc2ccncc2)C3)cs1
231
+ [185] COc1ccc(NC(=O)CNc2ccc(F)cc2)c(OC)c1
232
+ [186] CNc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1-c1nc(-c2ccccc2)no1
233
+ [187] CC(=NNC(=O)CNc1cccc2ccccc12)c1cccc([N+](=O)O)c1
234
+ [188] CSC1CCCC(NC(=O)c2cc(C#N)cs2)C1
235
+ [189] CN(C)C(=O)CCCC(=O)NCC1CCC(C)(C)c2ccccc21
236
+ [190] O=C(CCCSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccc(F)cc1
237
+ [191] CC1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1
238
+ [192] CCn1cc(S(=O)(=O)N(C)Cc2ccnn2CC)cn1
239
+ [193] Cc1ccc(N2C(=O)SC(=Cc3ccccc3C)C2=O)c(C)c1
240
+ [194] CCN(CC(=O)N(C)C)C(C)C(C)C(=O)OC
241
+ [195] COc1ccc(OC)c(-c2cc(C(=O)N3CCCSCC3CN3CCCCC3)n(C)n2)c1
242
+ [196] COc1cc(C)c(C(C)NC(=O)c2cccnc2N2CCCC2)cc1OC
243
+ [197] CNC1c2cc3c(cc2S(=O)(=O)C(C)C1C)CCC3
244
+ [198] CC(=O)c1ccc(NC(=O)N2CCC3(CC2)N=C(c2ccccc2)C(c2ccccc2)=N3)cc1
245
+ [199] CCONC(=O)C1CSCN1C(=O)c1ccc(C(C)(C)C)cc1
246
+ [200] CC(OC(=O)c1cc2cc(F)ccc2oc1=O)c1ccccc1N(C)C
247
+ [201] CCOc1ccc(NC(=O)CSCc2cc(O)n[nH]2)cc1
248
+ [202] CN(C(=O)CCCCN)C1CCC(C)(C)CC1
249
+ [203] CCS(=O)C1CCCCC1Nc1ccc(F)cc1C#N
250
+ [204] CNS(=O)(=O)Cc1cccc(CNC(=O)c2cc(F)ccc2O)c1
251
+ [205] Cc1csc2nc(CN3CCCC(CNC(N)=O)C3)cc(=O)n12
252
+ [206] O=C1CC(c2ccc(F)c(Br)c2)c2ccc3ccccc3c2N1
253
+ [207] Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(Cc1ccccc1F)C1CC1
254
+ [208] CCC(C)c1ccccc1OCC(C)(C)C(=O)O
255
+ [209] COc1cccc(CNC(=O)COc2ccc(Cl)cc2C=O)c1
256
+ [210] CCNC1CCN(c2cccc(F)c2)C(C)C1C
257
+ [211] CN(C)CC1CCC(C)(C)C1N
258
+ [212] C=CCn1c(=O)c2c(nc3n2C(C)C(C)=NN3CC(N)=O)n(C)c1=O
259
+ [213] COC(=O)c1cc(OCC(=O)Nc2ccc(OC)cc2)c2cc(C)ccc2n1
260
+ [214] CCOC(=O)CC(C)C1CCCN(C(=O)c2cccc(-c3ccoc3)c2)C1
261
+ [215] CCCCCN(CC1CSc2ccccc21)C(C)C
262
+ [216] CCCN(CCC)C(=O)c1ccc[nH]c1=O
263
+ [217] CCC1(CC)CNC(C)CN1Cc1nccs1
264
+ [218] CSc1ccc(C(C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1
265
+ [219] Cc1ccc(NC(=O)COc2ccc(F)cc2)cc1S(C)(=O)=O
266
+ [220] CC(C1CC1)N(C(=O)NCC(c1cccs1)N1CCCC1)C1CC1
267
+ [221] Cc1cn2cc(NC(=O)C3COc4ccc(F)cc4C3)ccc2n1
268
+ [222] CCNC(=O)Nc1cccc(NC(=O)CC=Cc2ccc(C)cc2)c1
269
+ [223] Cc1ccc(O)c(CNC2CCCCC2OC2CCCC2)n1
270
+ [224] c1ccc(C2CC(NCC3CN(C4CC4)CCO3)c3ccccc3O2)cc1
271
+ [225] CC(NCCC(=O)N1CCN(c2ccccn2)CC1)C(C)(C)C
272
+ [226] Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccc(Br)cc1
273
+ [227] CNC(CC(C)CC(C)(C)C)c1ccc(F)c(C)c1
274
+ [228] O=C(Nc1ccccc1Br)C(=O)NC1CC1C1CCCCC1
275
+ [229] Cc1csc(CN(CCCO)c2ccccc2)n1
276
+ [230] CSC1CCCCN(Cc2cc(O)ccc2[N+](=O)O)C1
277
+ [231] CCC(CSC)NC(=O)Nc1c(C)n[nH]c1C
278
+ [232] O=C1N=C(O)C(=Cc2c[nH]c3ccccc23)C(=O)N1C1CCCCC1
279
+ [233] CCC(=O)N1CCCC2CN(Cc3cc4ccccc4s3)CCC21
280
+ [234] CCC1CN(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c2ccccc2O1
281
+ [235] Cc1cc(NC(=O)NC2CCCC(C(F)(F)F)C2)ccc1N(C)C
282
+ [236] CN1CCCC(NC(=O)N2CCC(CC(=O)O)CC2)C1
283
+ [237] CC(C)(O)CCOc1ccc(N)cc1Cl
284
+ [238] CC(C)CS(=O)(=O)CC(=O)Nc1cccc(C(=O)NC2CC2)c1
285
+ [239] CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(O)CC1
286
+ [240] CCCc1c(C)nn(C(=O)C(C#N)=NNc2ccccc2[N+](=O)O)c1C
287
+ [241] O=C(CN1C(=O)SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)N1CCOCC1
288
+ [242] Cc1cccc(OCC(C)NC(=O)NCc2ncn(C)n2)c1
289
+ [243] CCn1ccnc(N2CCSC(C(C)C)C2)c1=O
290
+ [244] COc1ccccc1-n1cnnc1S(=O)Cc1csc(C)n1
291
+ [245] Cc1cc(N(C)Cc2cccs2)c(C(C)O)cc1F
292
+ [246] CN(C)c1cc(CNC(=O)CSC(C)(C)C)ccn1
293
+ [247] Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C1CCCN1C(=O)c1ccc(Cl)cc1
294
+ [248] CCOc1ccc2[nH]c(C3CC(O)C3)nc2n1
295
+ [249] Cc1nc(CN(C)CC2C(O)C(C)(C)OC2(C)C)cs1
296
+ [250] CCC(C)N1CCN(C(=O)CNC(C)(C)C)CC1
297
+ [251] CNC(=O)c1ccc(NC(=O)CC(C)CC(C)C)cc1
298
+ [252] CC(=O)N1CCN(Cc2cc(NC3CCOC3)ccn2)CC1
299
+ [253] CC(=O)c1ccc(C(=O)Nc2ccnn2C2CCCc3ccccc32)cc1
300
+ [254] Cc1noc(-c2ccnc(NCC(C)(O)CCC(C)C)c2)n1
301
+ [255] O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NCc1ccc2c(c1)OCO2
302
+ [256] CN1C(=O)C2(c3ccccc31)C(C(=O)NC1CCCCC1)CC1CCCN12
303
+ [257] CCOC(OCC)C(O)c1ccc(C)nc1
304
+ [258] CCCc1cc(=O)n2cc(C(=O)Nc3ccccc3)sc2n1
305
+ [259] COCCCNC(C(N)=O)c1ccccc1
306
+ [260] O=C(c1cccc([N+](=O)O)c1)C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2C=Cc3ccccc3N21
307
+ [261] Cc1ccn2nc(NC(C)CS(C)(=O)=O)nc2c1
308
+ [262] Cc1cccc(Nc2ncnc(Nc3nccs3)c2[N+](=O)O)n1
309
+ [263] Cn1cc(C(=O)C=Cc2ccc(COc3ccc(F)cc3Cl)o2)cn1
310
+ [264] C#CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
311
+ [265] COc1cc(C2Nc3ccc(S(N)(=O)=O)cc3C3C=CCC32)ccc1O
312
+ [266] CC1=C(CC(=O)NCCC2=c3ccccc3=NC2)C(C)N(C)N1
313
+ [267] O=C(O)CC1CC2CCC(C1)N2CCc1ccncc1
314
+ [268] CC1CN(CC2CCCO2)CCC1=O
315
+ [269] COc1cccc(CC(NC(C)C)c2ccc(F)cn2)c1
316
+ [270] CNC(=O)NC(=O)C(C)SC(=S)N1CCCC1
317
+ [271] COc1ccccc1CNC(=O)Nc1ccc(OC)c(OC)c1
318
+ [272] CC(NC(=O)NCc1ccnc(OC(C)(C)C)c1)c1nc(C(C)(C)C)no1
319
+ [273] O=C(NCC1CC1c1ccccc1)C1(O)Cc2ccccc2C1
320
+ [274] O=C(CN1CCCCC1CO)c1ccco1
321
+ [275] Cc1nc(NC(=O)Cc2ccsc2)sc1C
322
+ [276] Cc1cc(C)c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1
323
+ [277] Cc1c(C(=O)N(C)Cc2ccc(F)cc2)[nH]c2c1C(=O)CCC2
324
+ [278] CC(CC(=O)NCC(c1ccccc1Cl)N1CCOCC1)c1ccccc1
325
+ [279] O=C(O)c1nnn(Cc2ccccc2Cl)c1-c1ccc(Cl)cc1
326
+ [280] Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1
327
+ [281] CCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(F)cc2Cl)cc1
328
+ [282] CN(C)C(=O)Sc1ccc(NC(=O)CC(O)c2ccccc2)cc1
329
+ [283] O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c([N+](=O)O)c1
330
+ [284] O=C1CCCN1C1CCCN(S(=O)(=O)CCC2CC2)C1
331
+ [285] Cc1nc(NC(=O)C2OCC(=O)N(C)C2c2ccccc2)sc1C
332
+ [286] COc1ccc(F)c(-c2nc(COc3ccccc3C(N)=O)c(C)o2)c1
333
+ [287] COc1ccc2cc(C(C)N3CCN(C(=O)c4ccco4)CC3)ccc2c1
334
+ [288] CCC(CSC)NC(=O)NCCc1ccccc1C
335
+ [289] CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)cc1
336
+ [290] CN(C)c1ncc(-c2ccccc2)c(C2CCCN2S(=O)(=O)c2cn(C)cn2)n1
337
+ [291] c1ccc2c(c1)CC2CNc1ccc2nnc(C3CC3)n2n1
338
+ [292] CNc1cccc(CSc2nnnn2C2CC2)n1
339
+ [293] Cn1ncnc1NC(=O)NCCOc1ccc(C(F)(F)F)cc1
340
+ [294] Cc1cccc(OCC(C)NC(=O)CNC(=O)c2ccoc2C)c1
341
+ [295] CCC(=O)CC1CCC(C)C(C)C1
342
+ [296] CC(Cn1cc(Br)cn1)C(=O)Nc1cc(-c2ccccc2)n[nH]1
343
+ [297] CNC(=O)NCC(=O)N1CCCCC1CCOC(C)C
344
+ [298] Cc1cc(C(=O)N2CCC(CNC(=O)c3ccc(C(F)(F)F)cc3)CC2)no1
345
+ [299] CCC(OC(=O)C1CC(C)OC(C)C1)c1ccc(F)cc1
346
+ [300] CCc1nc(C(=O)N2CC(C)CCC2C)n[nH]1
347
+ [301] CC(N)C1CCCN(c2ccc(C(=O)N(C)C)nn2)C1
348
+ [302] Cc1cc(NC(=O)CNc2ccc(C(=O)N(C)C)c(C)c2)n(C(C)(C)C)n1
349
+ [303] C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc2ccccn12
350
+ [304] O=C(CCCSc1nc2ccccc2[nH]1)Nc1cccc2cccnc12
351
+ [305] O=C(NC1CCCC1)C1CCCNC1
352
+ [306] CC(C(=O)NCCOc1cccc(F)c1)n1cccn1
353
+ [307] C(#CCN1CCCC1)C=C(c1ccccc1)c1ccccc1
354
+ [308] COCC(C)CNc1ncnc(OC(C)C)c1N
355
+ [309] C1=CC2C=C(c3ccccc3)C3C=CC1C23
356
+ [310] O=C(CCc1ccc(F)cc1)Nc1cnn(CC2CC2)c1
357
+ [311] CCC(=O)NCC(=O)Nc1cc(C(F)(F)F)ccc1O
358
+ [312] O=C(NCC1(N2CCOCC2)CCCCC1)N(Cc1cccs1)C1CC1
359
+ [313] COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(CN2CCOCC2)cs1
360
+ [314] CC(C)(C)n1ncc2c(=O)[nH]c(N3CCCN(C4CCOCC4)CC3)nc21
361
+ [315] Cc1cc(SCc2nccn2C(F)F)ccc1N
362
+ [316] COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc(Br)c(F)c1
363
+ [317] NC(=O)c1ccccc1C=Cc1ccccc1
364
+ [318] O=c1c(=Cc2cc(Cl)ccc2O)sc2nc3ccccc3n12
365
+ [319] COc1ccc(NC(C)C(=O)Nc2ccc([N+](=O)O)cc2)c(OC)c1
366
+ [320] COc1ccc(-n2cnc3c(C)nc(Nc4cccc(C)c4)nc32)cc1
367
+ [321] CCN(C)c1cccc(NC(=O)NC(CO)c2ccc(Cl)c(F)c2)c1
368
+ [322] CC(C)N(C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O)c1ccccc1
369
+ [323] CNC1(C#N)CCCC(N(C)C2CCN(C)CC2)C1
370
+ [324] CC(NC(=O)C=Cc1ccccc1[N+](=O)O)c1ccc(F)c(F)c1
371
+ [325] C=CCOc1ccccc1NC(=O)c1cccc(N2CCCC2=O)c1
372
+ [326] CC(NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
373
+ [327] Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(C)C)cc4)no3)cnc21
374
+ [328] CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCCC2CCCC21
375
+ [329] Cc1cccc(CN(C)c2ncc(CNC(C)C)s2)n1
376
+ [330] CC(C=NNC(=O)c1c[nH]c2ccccc12)c1ccccc1
377
+ [331] COc1ccc(CN(CN2C(=O)CC2c2ccccc2)C2CC2)cc1
378
+ [332] CCc1cccc(C)c1NC(=O)C(C)ON=C(N)c1cccs1
379
+ [333] CNC1(C(=O)O)CCC(Oc2cc(C(C)C)ccc2C)C1
380
+ [334] COc1ccc(Cl)cc1NC(=O)CN1CCN(c2ccccc2F)C1=O
381
+ [335] Cc1oc2nc[nH]c(=O)c2c1C(=O)NC1CCCc2ccc(F)cc21
382
+ [336] CC12CC3CC(C)(C1)CC(Nc1nc(Cl)nc(Cl)n1)(C3)C2
383
+ [337] CC1CN(C(=O)CCc2cc(Cl)cs2)C(C)(C)CO1
384
+ [338] CCCC(C)C(=O)NCc1c(O)ccc2c1CCCC2
385
+ [339] CN(CC(=O)N1CCC(O)CC1)C(=O)c1c(Cl)cccc1Cl
386
+ [340] CCN(CCC#N)C(=O)Nc1ccccc1SC1CCCC1
387
+ [341] CNCc1csc(-c2ccc(OC)cc2)n1
388
+ [342] Cc1noc(C=Cc2ccc(S(=O)(=O)Nc3cccc(C#N)c3)s2)c1NC(=O)C1CC1
389
+ [343] Cc1cc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2C)c(C)s1
390
+ [344] CCN(C)c1ccc(C(=O)OCc2nnc(-c3cccc(C)c3)o2)cc1
391
+ [345] CSc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)s1
392
+ [346] COC(=O)c1cc(CNC(=O)C2CC2C)oc1C
393
+ [347] N#CC(NC(=O)CNc1cccc(F)c1)c1ccc(F)cc1F
394
+ [348] CC(N)C(=O)N(CC1CCN(Cc2ccccc2)C1)C(C)C
395
+ [349] Cc1nc2cc(C3CCCCN3C(=O)C3CCOC3)nn2c(O)c1C
396
+ [350] O=C(OCc1ccc([N+](=O)O)cc1)c1cccc(-n2cnnn2)c1
397
+ [351] CC(=O)Nc1ccc(NCc2c(C)nn(C)c2Oc2cccnc2)cc1
398
+ [352] COc1ccc(CS(=O)C(C)C(=O)N(C)c2ccccc2)c(Cl)c1
399
+ [353] Cc1ccc(SCCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1
400
+ [354] CC(CCCO)NC(=O)NC(C)c1nc(-c2cccc(F)c2)no1
401
+ [355] CC1=NC2=C(C(=O)CCC2)C(c2ccc3c(c2)OCO3)C1C(=O)OCC1CCCO1
402
+ [356] COc1ccccc1N1CCN(C2CCCN(C(=O)NCc3ccccc3)C2)CC1
403
+ [357] CCNCc1cc2c(cc1OCc1cncn1C)OCO2
404
+ [358] O=C(NCCc1ccccc1F)NC1CCc2ccccc21
405
+ [359] Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccc(Cl)cc2)CC3)no1
406
+ [360] CCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1C)N2
407
+ [361] CCC(Sc1nnc2cc(C)nc(C)n12)C(=O)c1ccccc1
408
+ [362] CC(=O)NC(CCC(=O)O)Cc1nc(C)ccc1O
409
+ [363] O=C(C1COc2ccccc2O1)N1CCC(CCOCc2ccc(F)cc2)CC1
410
+ [364] CC(=O)CC1CCCCCN1C(=O)CC(C)(C)C
411
+ [365] COCCn1ccnc1C1CCN(C(=O)C(C)n2cncn2)CC1
412
+ [366] Cc1ccc(C=NNc2ncnc3sccc23)cc1
413
+ [367] CCC(C)NC(=O)Nc1ccc(-c2noc(-c3cccc(C)c3)n2)cc1
414
+ [368] CC(NC(=O)CCCn1ccnn1)C(O)c1ccc(Br)cc1
415
+ [369] CCC(C)C(NC(N)=O)C(=O)Nc1ccc(N(C)C)nc1
416
+ [370] CCOc1ncnc2sc3c(c12)CCCC3
417
+ [371] Cc1nn(-c2ccc(F)cc2F)c(C)c1CN(C)C(C)CS(C)(=O)=O
418
+ [372] O=C(C1Cc2nc[nH]c2CN1)N1CCCN2CCCC2C1
419
+ [373] Cc1nn(CC(=O)N2CCCCCCC2)c(=O)c2ccccc12
420
+ [374] CCC(CC)c1nnc(NC(=O)CN(C)C(=O)c2ccc(Br)s2)s1
421
+ [375] CCC(N)Cc1ncc(-c2ccc(Cl)cc2)cn1
422
+ [376] C=CCOc1cccc(C=NNC(=O)c2c(C)nc3ccccn23)c1
423
+ [377] CNC(c1cc(C)ccc1F)C1CN2CCCC2CO1
424
+ [378] CCN(Cc1cccc(NS(=O)(=O)c2cc(F)ccc2C)c1)C(C)=O
425
+ [379] O=Cc1ccc(OCC2CCOC2)cn1
426
+ [380] CC1CCN(C2=NCCN2C(=O)c2ccc(C(F)(F)F)cc2)CC1
427
+ [381] CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=NS(=O)(=O)c1ccc(C)cc1
428
+ [382] CC(O)C(C)N1CCC(O)CC1
429
+ [383] CCC(NC(=O)Cc1c(C)nn(-c2ccccc2)c1C)C(=O)OC
430
+ [384] Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccccc1Cl
431
+ [385] Cc1nnc(CNCC2CN3CCCC3CO2)n1C
432
+ [386] O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1
433
+ [387] CC(NC(=O)CN1CCc2sccc2C1C)c1ccccc1
434
+ [388] CC1CCC(C(=O)NNC(=O)C2C=C(c3ccco3)N=N2)CC1
435
+ [389] Cc1nc(C(C)(C)NCC(=O)Nc2ccc(C(C)C)cc2)sc1C
436
+ [390] CCN1C(=O)SC(C(O)c2ccc(Cl)c([N+](=O)O)c2)C1=O
437
+ [391] C=CCn1c(N2CCN(C(=O)c3cccs3)CC2)nc2cc3c(cc2c1=O)OCCO3
438
+ [392] CC(NC(=O)c1ccc(C(N)=O)cn1)c1cccc(N2CCCC2)c1
439
+ [393] CC(C)NCc1c(OC(C)C(C)O)ccc2ccccc12
440
+ [394] C#CCNC(=O)C(C)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
441
+ [395] NC(=O)CC1CCCN(CCCNC(=O)C(F)(F)F)C1
442
+ [396] Cc1cc2c(cc1C)OC(C(=O)NCc1nnc3ccccn13)C2
443
+ [397] O=C1C(=Cc2cccs2)SC(=S)N1c1ccccc1[N+](=O)O
444
+ [398] CCOC(C)c1noc(C(C)OC2CCCCCC2)n1
445
+ [399] Cc1ccc2c(c1)CCN2C(=O)NCC(=O)N(C)CCc1ccccn1
446
+ [400] CCc1cccc(NC(=O)C(C)n2nc(-c3ccc(C)cc3)ccc2=O)c1
447
+ [401] CC(C1CC1)N(C(=O)NC(CC(F)(F)F)c1ccc(F)cc1)C1CC1
448
+ [402] CCOC(=O)C1(C)CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
449
+ [403] CCCC(C)CC(=O)NC(C)c1cccc(C#N)c1
450
+ [404] CCNC(CN1CCN2CCCC2C1)(C(=O)OC)C1CC1
451
+ [405] C#CC(CC)(CC)NC(=O)Cc1ccccc1C
452
+ [406] COc1ccc(C)cc1C(O)CN1CCN(c2nccs2)CC1
453
+ [407] CC(CC(=O)N1CCCCC1CN1CCCC1=O)Cc1ccc(Cl)cc1
454
+ [408] Cn1c(N2CCN(CC(O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O
455
+ [409] Cc1ccccc1C(=O)NC1CCN(CC(=O)NC(C)C(C)C)CC1
456
+ [410] CC1CCCN(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)C1
457
+ [411] CSCC(C)N(C)C(=O)NC1CCC(C)CC1C
458
+ [412] Cc1cc(C)c(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)c(C)c1
459
+ [413] CCc1c2n(c3ccc(C)cc13)CCNC2C
460
+ [414] CCNC(=O)c1ccc(NC(=O)NC(C)c2ccc(Cl)s2)cc1
461
+ [415] Cc1cc(C2(C)NC(=O)N(Cc3c(C#N)c(C)nn3-c3ccccc3)C2=O)c(C)o1
462
+ [416] CC(C)CN1C(=O)C(=CNc2ccc(OC(F)(F)F)cc2)C(=O)NC1=S
463
+ [417] O=C(Cc1ccc(F)cc1)NCCNC(=O)c1[nH]nc2c1COCC2
464
+ [418] COc1ccc(NC(C)CC(C)C)c([N+](=O)O)c1
465
+ [419] CC1=NC(CN(C)CC2C(C(=O)N3CCN(C4CCCCC4)CC3)N=C3C=CC=CN32)N=C1
466
+ [420] Cc1ncn(CC(C)NC(c2ccccc2)c2ccc(F)cc2)c1C
467
+ [421] CCCN1CCCC2(CCN(c3ccc(C(=O)O)cn3)C2)C1=O
468
+ [422] C=CCN(Cc1ncn(-c2ccccc2)n1)Cc1ccc(Cl)s1
469
+ [423] CC12CC(=O)C3(F)C(CCC4=CC(=O)CCC43C)C1CCC(=O)O2
470
+ [424] COc1ccccc1-c1nnc(SCc2cc(=O)n3ccsc3n2)n1N
471
+ [425] O=C(CN1C(=O)CNC1=O)NC1CN(Cc2ncc[nH]2)CC1C1CC1
472
+ [426] COC(=O)c1c(NC(=O)NN=Cc2cccc(OC)c2OC)sc2c1CCCC2
473
+ [427] COc1ccc(Br)cc1C=C1C(=O)NC(=S)N(c2ccccc2)C1=O
474
+ [428] COC(=O)C1CCCCCC1NC(=O)Nc1ccc(C)cc1F
475
+ [429] Cc1cc(C)n(CC(C)CNC(=O)Nc2ccc(S(C)=O)cc2)n1
476
+ [430] O=S(=O)(Nc1ccc(OC(F)F)cc1)c1ccccc1C(F)(F)F
477
+ [431] CC(C)C(CO)Nc1ccc(N)cc1Br
478
+ [432] C=C(Br)CN(C)C1CCN(Cc2ccccc2)CC1C
479
+ [433] CCN1C(=O)C(=c2sc3nc(-c4cccnc4)nn3c2=O)c2cc(Br)ccc21
480
+ [434] Cn1cc(NCc2nnc(-c3ccccc3Br)o2)cn1
481
+ [435] COc1ccc(NC(=O)C2(c3cccc(F)c3)CCCC2)c(OC)c1
482
+ [436] CCNC1(C(=O)OC)CCC(n2cc(C)cn2)C1
483
+ [437] CCC(C)C1(N)CCCCC1
484
+ [438] CCC(=O)N1CCCC(C(=O)N2CC3CCCC3C2)C1
485
+ [439] CCC(Cc1ccccc1)NCc1cnc(-c2ccccn2)s1
486
+ [440] CC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1O
487
+ [441] COCC1CCCN(C(=O)C(=O)Nc2cc(F)ccc2C)C1
488
+ [442] CC1CCC2=C3C(=O)N=C(CN4CCC(C(N)=O)CC4)N=C3SC2C1
489
+ [443] Cc1ccc(C(N)=O)cc1NC(=O)C(=O)NC1CCCC1CCC(C)C
490
+ [444] CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1
491
+ [445] O=C(Nc1ccc(N2CCCC2=O)cc1)C(O)c1ccccc1
492
+ [446] Cc1cc(Cl)ccc1S(=O)(=O)NCC(=O)NCC(C)C
493
+ [447] Cc1ccc(S(=O)(=O)N=C(O)COCC2CC2)c(Br)c1
494
+ [448] c1ccc(Cn2ccnc2C2CCCN(c3ncnc4c3CCC4)C2)cc1
495
+ [449] CCN(Cc1cc2c(cc1Cl)OCO2)CC1CCN(C2CCN(C)CC2)CC1
496
+ [450] Cc1nc(C)c(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)s1
497
+ [451] CCC1C(=O)NCCN1Cc1cc(=O)oc2c(C)c(O)ccc12
498
+ [452] Cn1c(SCc2cn3ccsc3n2)nnc1N1CCOCC1
499
+ [453] COCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccc(Br)cc1
500
+ [454] CCOC1CC(N)C1Nc1ccc(C(=O)OC)c(F)c1F
501
+ [455] CCOc1cccc(CN2CCNCC2)c1
502
+ [456] CCOC(=O)Cc1ccc(NC(=O)n2ncc3ccccc32)cc1
503
+ [457] Cc1cn2c(=O)c(C(=O)N(C)Cc3ccc(F)cc3F)cnc2s1
504
+ [458] CC(=O)Nc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1
505
+ [459] CNC1(CO)CCCC1CCN(C)C1CCCN(C)C1
506
+ [460] CC(Sc1nc(C(C)C)n[nH]1)C(=O)N(C)c1ccccc1
507
+ [461] CC(C(=O)Nc1nc(-c2ccccc2Cl)co1)N1C(=O)c2ccccc2C1=O
508
+ [462] C=CCC1=C2CCCCC2CCC1=O
509
+ [463] COc1ccc(C(=O)NCCN(C(C)C)C(C)C)c(O)c1
510
+ [464] CCc1ccc(OCC(=O)NC(C)C2CC2)cc1
511
+ [465] COc1ccc(C=C2SC(=N)NC2=O)cc1OCc1ccccc1
512
+ [466] Cc1ccc(NC(=O)NCc2nc(-c3ccccc3C)oc2C)cc1
513
+ [467] O=C(CCC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1
514
+ [468] CC1COCCN1C(=O)NC1CCCc2ccc(F)cc21
515
+ [469] Cc1nn(Cc2nc3c4cnn(C)c4ncn3n2)c(C)c1Cl
516
+ [470] CC(NC(=O)c1ccc([N+](=O)O)o1)c1ccc(Cl)s1
517
+ [471] CCOCC1CCN(C(=O)c2cc(-c3ccc(Cl)s3)on2)C1
518
+ [472] CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCc3ccc(O)c(O)c3)c(=O)c21
519
+ [473] C=CC(=O)NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl
520
+ [474] CC1CCCN(C(C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1
521
+ [475] CCC(C)NC(=O)NC1CCN(C(=O)CCc2ccccc2)C1
522
+ [476] CC1CCCN(CCCNC(=O)CN2C(=O)NC(=O)C2(C)C)C1
523
+ [477] CC(C)CC(C)NC1CCN(c2ccccn2)C1
524
+ [478] CC1CCCN(C(=O)NC(C)c2cccc(C#N)c2)C1
525
+ [479] O=C(CN1CCCC(c2nc3ccccc3s2)C1)N1CCN(c2ncccn2)CC1
526
+ [480] COCCNCc1cn(C(C)C(C)O)nn1
527
+ [481] C=CCSC1=NC(=O)C2C(=N1)N=C(C)C(=C(O)OC)C2c1cccc(F)c1
528
+ [482] COc1nc2ccccc2nc1C(=O)Nc1ccc(C(C)C)cc1
529
+ [483] CC1(C)C(=O)NC(=O)CN1Cc1cccc(N)n1
530
+ [484] CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1
531
+ [485] OCCNc1nc(N2CCCCC2)nc2c1cnn2-c1ccc(F)cc1
532
+ [486] COC(=O)CC(NC(=O)C1CCCc2ccccc21)C1CC1
533
+ [487] CS(=O)(=O)C1CCCC(SCCCO)C1
534
+ [488] CC(CC1CC1)NC(=O)c1cccn1CC(=O)O
535
+ [489] CC(C)(C)NCc1cccc(Oc2ncccn2)c1
536
+ [490] CCC1(CC)C(=O)C(C#N)CN1C(=O)OC(C)(C)C
537
+ [491] CCCC1CN(Cc2nc(C)c(C)s2)C(C(C)(C)C)CN1
538
+ [492] O=C(O)c1ccc(C(F)(F)F)nc1SC1CCOCC1
539
+ [493] COc1ncc(C(O)c2nccs2)cn1
540
+ [494] CCSC1=NC(=O)C2C(=N1)NC(=O)CC2C(=O)Nc1ccc(Br)cc1C
541
+ [495] COc1ccc(C(CC(=O)N(C)C2CCCC(C)C2)NC(C)=O)cc1
542
+ [496] Cc1noc(C)c1C(C)NC(=O)Nc1cc(F)ccc1OC(C)C
543
+ [497] COc1ccc(Br)cc1C1CCCN1C(=O)CSc1ccc([N+](=O)O)cc1
544
+ [498] COCCCC1CCCCN1C(=O)c1cc(C)nc2cc(F)ccc12
545
+ [499] CC(O)CN(C)C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1
546
+ valid: 100.000%, unique: 100.000%, abs unique: 100.000%
547
+ novelty: 92.800%, abs novelty: 92.800%
548
+ generated_latent (500, 6156)
549
+ Save generated latent to results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_01/10_500_random_1_2_0_0_2/generated_latent_z.npy.
550
+ validity: mean=100.00%,sd=0.00%, vals=[100.0]
551
+ novelty: mean=92.80%, sd=0.00%, vals=[92.8]
552
+ uniqueness: mean=100.00%, sd=0.00%, vals=[100.0]
553
+ abs_novelty: mean=92.80%, sd=0.00%, vals=[92.8]
554
+ abs_uniqueness: mean=100.00%, sd=0.00%, vals=[100.0]
555
+ Task random generation done! Time 135.40 seconds, Data: Tue Aug 23 08:52:35 2022
556
+ alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
557
+
558
  0%| | 0/20 [00:00<?, ?it/s]epoch: 0 loss: 2.326577353348351
559
+
560
  5%|▌ | 1/20 [00:00<00:04, 4.61it/s]epoch: 1 loss: 2.3265368874970616
561
+ epoch: 2 loss: 2.3265327704463665
562
+
563
  15%|█▌ | 3/20 [00:00<00:03, 5.66it/s]epoch: 3 loss: 2.3265517177219524
564
+ epoch: 4 loss: 2.3265425142148963
565
+
566
  25%|██▌ | 5/20 [00:00<00:02, 6.74it/s]epoch: 5 loss: 2.326541325126939
567
+ epoch: 6 loss: 2.3265392883460336
568
+
569
  35%|███▌ | 7/20 [00:00<00:01, 7.76it/s]epoch: 7 loss: 2.3265328354505197
570
+ epoch: 8 loss: 2.326522356783016
571
+
572
  45%|████▌ | 9/20 [00:00<00:01, 8.70it/s]epoch: 9 loss: 2.3265342854162405
573
+ epoch: 10 loss: 2.326538332333866
574
+
575
  55%|█████▌ | 11/20 [00:01<00:00, 9.51it/s]epoch: 11 loss: 2.326524463515077
576
+ epoch: 12 loss: 2.326536267825177
577
+
578
  65%|██████▌ | 13/20 [00:01<00:00, 10.17it/s]epoch: 13 loss: 2.3265338015417134
579
+ epoch: 14 loss: 2.326531123157597
580
+
581
  75%|███████▌ | 15/20 [00:01<00:00, 10.69it/s]epoch: 15 loss: 2.3265183212064375
582
+ epoch: 16 loss: 2.3265341864334204
583
+
584
  85%|████████▌ | 17/20 [00:01<00:00, 11.09it/s]epoch: 17 loss: 2.3265308799316733
585
+ epoch: 18 loss: 2.326531103028299
586
+
587
  95%|█████████▌| 19/20 [00:01<00:00, 11.39it/s]epoch: 19 loss: 2.326532175331163
588
+
589
+
590
+ direction basis list: torch.Size([10, 6156])
591
+ tensor([[-0.1327, 0.1447, -0.0774, ..., -0.0239, -0.1237, 0.1647],
592
+ [-0.1214, 0.0179, 0.0742, ..., 0.0780, 0.0612, -0.1936],
593
+ [ 0.0748, 0.0437, -0.0242, ..., -0.0274, -0.1075, -0.0559],
594
+ ...,
595
+ [ 0.0448, -0.0289, -0.0009, ..., -0.0889, -0.0435, 0.1790],
596
+ [ 0.1307, -0.0305, 0.0147, ..., -0.1789, -0.0765, -0.0521],
597
+ [-0.0807, 0.1082, -0.0703, ..., -0.2297, -0.0059, -0.0228]],
598
+ device='cuda:0')
599
+ sigma_diag (6156,)
600
+ valid direction index [0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
601
+ invalid count: 55
602
+ (2, 0) tanimoto direction-0 success ratio: 71.11111111111111
603
+ (2, 0.2) tanimoto direction-0 success ratio: 77.77777777777777
604
+ (3, 0) tanimoto direction-0 success ratio: 35.55555555555556
605
+ (3, 0.2) tanimoto direction-0 success ratio: 42.22222222222222
606
+ (4, 0) tanimoto direction-0 success ratio: 17.77777777777778
607
+ (4, 0.2) tanimoto direction-0 success ratio: 24.444444444444443
608
+ (5, 0) tanimoto direction-0 success ratio: 15.555555555555555
609
+ (5, 0.2) tanimoto direction-0 success ratio: 22.22222222222222
610
+ invalid count: 55
611
+ (2, 0) tanimoto direction-1 success ratio: 71.11111111111111
612
+ (2, 0.2) tanimoto direction-1 success ratio: 77.77777777777777
613
+ (3, 0) tanimoto direction-1 success ratio: 44.44444444444444
614
+ (3, 0.2) tanimoto direction-1 success ratio: 51.111111111111114
615
+ (4, 0) tanimoto direction-1 success ratio: 33.333333333333336
616
+ (4, 0.2) tanimoto direction-1 success ratio: 40.0
617
+ (5, 0) tanimoto direction-1 success ratio: 6.666666666666667
618
+ (5, 0.2) tanimoto direction-1 success ratio: 13.333333333333334
619
+ invalid count: 55
620
+ (2, 0) tanimoto direction-2 success ratio: 84.44444444444444
621
+ (2, 0.2) tanimoto direction-2 success ratio: 88.88888888888889
622
+ (3, 0) tanimoto direction-2 success ratio: 48.888888888888886
623
+ (3, 0.2) tanimoto direction-2 success ratio: 53.333333333333336
624
+ (4, 0) tanimoto direction-2 success ratio: 28.88888888888889
625
+ (4, 0.2) tanimoto direction-2 success ratio: 33.333333333333336
626
+ (5, 0) tanimoto direction-2 success ratio: 11.11111111111111
627
+ (5, 0.2) tanimoto direction-2 success ratio: 15.555555555555555
628
+ invalid count: 55
629
+ (2, 0) tanimoto direction-3 success ratio: 86.66666666666667
630
+ (2, 0.2) tanimoto direction-3 success ratio: 88.88888888888889
631
+ (3, 0) tanimoto direction-3 success ratio: 60.0
632
+ (3, 0.2) tanimoto direction-3 success ratio: 62.22222222222222
633
+ (4, 0) tanimoto direction-3 success ratio: 24.444444444444443
634
+ (4, 0.2) tanimoto direction-3 success ratio: 26.666666666666668
635
+ (5, 0) tanimoto direction-3 success ratio: 13.333333333333334
636
+ (5, 0.2) tanimoto direction-3 success ratio: 15.555555555555555
637
+ invalid count: 55
638
+ (2, 0) tanimoto direction-4 success ratio: 73.33333333333333
639
+ (2, 0.2) tanimoto direction-4 success ratio: 80.0
640
+ (3, 0) tanimoto direction-4 success ratio: 40.0
641
+ (3, 0.2) tanimoto direction-4 success ratio: 46.666666666666664
642
+ (4, 0) tanimoto direction-4 success ratio: 17.77777777777778
643
+ (4, 0.2) tanimoto direction-4 success ratio: 24.444444444444443
644
+ (5, 0) tanimoto direction-4 success ratio: 11.11111111111111
645
+ (5, 0.2) tanimoto direction-4 success ratio: 17.77777777777778
646
+ invalid count: 55
647
+ (2, 0) tanimoto direction-5 success ratio: 68.88888888888889
648
+ (2, 0.2) tanimoto direction-5 success ratio: 80.0
649
+ (3, 0) tanimoto direction-5 success ratio: 35.55555555555556
650
+ (3, 0.2) tanimoto direction-5 success ratio: 46.666666666666664
651
+ (4, 0) tanimoto direction-5 success ratio: 15.555555555555555
652
+ (4, 0.2) tanimoto direction-5 success ratio: 26.666666666666668
653
+ (5, 0) tanimoto direction-5 success ratio: 2.2222222222222223
654
+ (5, 0.2) tanimoto direction-5 success ratio: 13.333333333333334
655
+ invalid count: 55
656
+ (2, 0) tanimoto direction-6 success ratio: 60.0
657
+ (2, 0.2) tanimoto direction-6 success ratio: 66.66666666666667
658
+ (3, 0) tanimoto direction-6 success ratio: 35.55555555555556
659
+ (3, 0.2) tanimoto direction-6 success ratio: 42.22222222222222
660
+ (4, 0) tanimoto direction-6 success ratio: 17.77777777777778
661
+ (4, 0.2) tanimoto direction-6 success ratio: 24.444444444444443
662
+ (5, 0) tanimoto direction-6 success ratio: 13.333333333333334
663
+ (5, 0.2) tanimoto direction-6 success ratio: 20.0
664
+ invalid count: 55
665
+ (2, 0) tanimoto direction-7 success ratio: 66.66666666666667
666
+ (2, 0.2) tanimoto direction-7 success ratio: 73.33333333333333
667
+ (3, 0) tanimoto direction-7 success ratio: 48.888888888888886
668
+ (3, 0.2) tanimoto direction-7 success ratio: 55.55555555555556
669
+ (4, 0) tanimoto direction-7 success ratio: 33.333333333333336
670
+ (4, 0.2) tanimoto direction-7 success ratio: 40.0
671
+ (5, 0) tanimoto direction-7 success ratio: 6.666666666666667
672
+ (5, 0.2) tanimoto direction-7 success ratio: 13.333333333333334
673
+ invalid count: 55
674
+ (2, 0) tanimoto direction-8 success ratio: 75.55555555555556
675
+ (2, 0.2) tanimoto direction-8 success ratio: 82.22222222222223
676
+ (3, 0) tanimoto direction-8 success ratio: 55.55555555555556
677
+ (3, 0.2) tanimoto direction-8 success ratio: 62.22222222222222
678
+ (4, 0) tanimoto direction-8 success ratio: 24.444444444444443
679
+ (4, 0.2) tanimoto direction-8 success ratio: 31.11111111111111
680
+ (5, 0) tanimoto direction-8 success ratio: 15.555555555555555
681
+ (5, 0.2) tanimoto direction-8 success ratio: 22.22222222222222
682
+ invalid count: 55
683
+ (2, 0) tanimoto direction-9 success ratio: 66.66666666666667
684
+ (2, 0.2) tanimoto direction-9 success ratio: 82.22222222222223
685
+ (3, 0) tanimoto direction-9 success ratio: 42.22222222222222
686
+ (3, 0.2) tanimoto direction-9 success ratio: 57.77777777777778
687
+ (4, 0) tanimoto direction-9 success ratio: 20.0
688
+ (4, 0.2) tanimoto direction-9 success ratio: 35.55555555555556
689
+ (5, 0) tanimoto direction-9 success ratio: 6.666666666666667
690
+ (5, 0.2) tanimoto direction-9 success ratio: 22.22222222222222
691
+ invalid count: 55
692
+ (2, 0) MolLogP direction-0 success ratio: 51.111111111111114
693
+ (2, 0.2) MolLogP direction-0 success ratio: 60.0
694
+ (3, 0) MolLogP direction-0 success ratio: 15.555555555555555
695
+ (3, 0.2) MolLogP direction-0 success ratio: 24.444444444444443
696
+ (4, 0) MolLogP direction-0 success ratio: 4.444444444444445
697
+ (4, 0.2) MolLogP direction-0 success ratio: 13.333333333333334
698
+ (5, 0) MolLogP direction-0 success ratio: 2.2222222222222223
699
+ (5, 0.2) MolLogP direction-0 success ratio: 11.11111111111111
700
+ invalid count: 55
701
+ (2, 0) MolLogP direction-1 success ratio: 44.44444444444444
702
+ (2, 0.2) MolLogP direction-1 success ratio: 53.333333333333336
703
+ (3, 0) MolLogP direction-1 success ratio: 17.77777777777778
704
+ (3, 0.2) MolLogP direction-1 success ratio: 26.666666666666668
705
+ (4, 0) MolLogP direction-1 success ratio: 13.333333333333334
706
+ (4, 0.2) MolLogP direction-1 success ratio: 22.22222222222222
707
+ (5, 0) MolLogP direction-1 success ratio: 2.2222222222222223
708
+ (5, 0.2) MolLogP direction-1 success ratio: 11.11111111111111
709
+ invalid count: 55
710
+ (2, 0) MolLogP direction-2 success ratio: 57.77777777777778
711
+ (2, 0.2) MolLogP direction-2 success ratio: 68.88888888888889
712
+ (3, 0) MolLogP direction-2 success ratio: 24.444444444444443
713
+ (3, 0.2) MolLogP direction-2 success ratio: 35.55555555555556
714
+ (4, 0) MolLogP direction-2 success ratio: 11.11111111111111
715
+ (4, 0.2) MolLogP direction-2 success ratio: 22.22222222222222
716
+ (5, 0) MolLogP direction-2 success ratio: 2.2222222222222223
717
+ (5, 0.2) MolLogP direction-2 success ratio: 13.333333333333334
718
+ invalid count: 55
719
+ (2, 0) MolLogP direction-3 success ratio: 42.22222222222222
720
+ (2, 0.2) MolLogP direction-3 success ratio: 51.111111111111114
721
+ (3, 0) MolLogP direction-3 success ratio: 17.77777777777778
722
+ (3, 0.2) MolLogP direction-3 success ratio: 26.666666666666668
723
+ (4, 0) MolLogP direction-3 success ratio: 2.2222222222222223
724
+ (4, 0.2) MolLogP direction-3 success ratio: 11.11111111111111
725
+ (5, 0) MolLogP direction-3 success ratio: 0.0
726
+ (5, 0.2) MolLogP direction-3 success ratio: 8.88888888888889
727
+ invalid count: 55
728
+ (2, 0) MolLogP direction-4 success ratio: 55.55555555555556
729
+ (2, 0.2) MolLogP direction-4 success ratio: 62.22222222222222
730
+ (3, 0) MolLogP direction-4 success ratio: 22.22222222222222
731
+ (3, 0.2) MolLogP direction-4 success ratio: 28.88888888888889
732
+ (4, 0) MolLogP direction-4 success ratio: 4.444444444444445
733
+ (4, 0.2) MolLogP direction-4 success ratio: 11.11111111111111
734
+ (5, 0) MolLogP direction-4 success ratio: 0.0
735
+ (5, 0.2) MolLogP direction-4 success ratio: 6.666666666666667
736
+ invalid count: 55
737
+ (2, 0) MolLogP direction-5 success ratio: 44.44444444444444
738
+ (2, 0.2) MolLogP direction-5 success ratio: 53.333333333333336
739
+ (3, 0) MolLogP direction-5 success ratio: 11.11111111111111
740
+ (3, 0.2) MolLogP direction-5 success ratio: 20.0
741
+ (4, 0) MolLogP direction-5 success ratio: 2.2222222222222223
742
+ (4, 0.2) MolLogP direction-5 success ratio: 11.11111111111111
743
+ (5, 0) MolLogP direction-5 success ratio: 0.0
744
+ (5, 0.2) MolLogP direction-5 success ratio: 8.88888888888889
745
+ invalid count: 55
746
+ (2, 0) MolLogP direction-6 success ratio: 40.0
747
+ (2, 0.2) MolLogP direction-6 success ratio: 48.888888888888886
748
+ (3, 0) MolLogP direction-6 success ratio: 15.555555555555555
749
+ (3, 0.2) MolLogP direction-6 success ratio: 24.444444444444443
750
+ (4, 0) MolLogP direction-6 success ratio: 2.2222222222222223
751
+ (4, 0.2) MolLogP direction-6 success ratio: 11.11111111111111
752
+ (5, 0) MolLogP direction-6 success ratio: 2.2222222222222223
753
+ (5, 0.2) MolLogP direction-6 success ratio: 11.11111111111111
754
+ invalid count: 55
755
+ (2, 0) MolLogP direction-7 success ratio: 26.666666666666668
756
+ (2, 0.2) MolLogP direction-7 success ratio: 37.77777777777778
757
+ (3, 0) MolLogP direction-7 success ratio: 8.88888888888889
758
+ (3, 0.2) MolLogP direction-7 success ratio: 20.0
759
+ (4, 0) MolLogP direction-7 success ratio: 4.444444444444445
760
+ (4, 0.2) MolLogP direction-7 success ratio: 15.555555555555555
761
+ (5, 0) MolLogP direction-7 success ratio: 0.0
762
+ (5, 0.2) MolLogP direction-7 success ratio: 11.11111111111111
763
+ invalid count: 55
764
+ (2, 0) MolLogP direction-8 success ratio: 44.44444444444444
765
+ (2, 0.2) MolLogP direction-8 success ratio: 53.333333333333336
766
+ (3, 0) MolLogP direction-8 success ratio: 24.444444444444443
767
+ (3, 0.2) MolLogP direction-8 success ratio: 33.333333333333336
768
+ (4, 0) MolLogP direction-8 success ratio: 2.2222222222222223
769
+ (4, 0.2) MolLogP direction-8 success ratio: 11.11111111111111
770
+ (5, 0) MolLogP direction-8 success ratio: 2.2222222222222223
771
+ (5, 0.2) MolLogP direction-8 success ratio: 11.11111111111111
772
+ invalid count: 55
773
+ (2, 0) MolLogP direction-9 success ratio: 44.44444444444444
774
+ (2, 0.2) MolLogP direction-9 success ratio: 48.888888888888886
775
+ (3, 0) MolLogP direction-9 success ratio: 20.0
776
+ (3, 0.2) MolLogP direction-9 success ratio: 24.444444444444443
777
+ (4, 0) MolLogP direction-9 success ratio: 6.666666666666667
778
+ (4, 0.2) MolLogP direction-9 success ratio: 11.11111111111111
779
+ (5, 0) MolLogP direction-9 success ratio: 2.2222222222222223
780
+ (5, 0.2) MolLogP direction-9 success ratio: 6.666666666666667
781
+ invalid count: 55
782
+ (2, 0) TPSA direction-0 success ratio: 60.0
783
+ (2, 0.2) TPSA direction-0 success ratio: 66.66666666666667
784
+ (3, 0) TPSA direction-0 success ratio: 24.444444444444443
785
+ (3, 0.2) TPSA direction-0 success ratio: 31.11111111111111
786
+ (4, 0) TPSA direction-0 success ratio: 6.666666666666667
787
+ (4, 0.2) TPSA direction-0 success ratio: 13.333333333333334
788
+ (5, 0) TPSA direction-0 success ratio: 2.2222222222222223
789
+ (5, 0.2) TPSA direction-0 success ratio: 8.88888888888889
790
+ invalid count: 55
791
+ (2, 0) TPSA direction-1 success ratio: 46.666666666666664
792
+ (2, 0.2) TPSA direction-1 success ratio: 57.77777777777778
793
+ (3, 0) TPSA direction-1 success ratio: 20.0
794
+ (3, 0.2) TPSA direction-1 success ratio: 31.11111111111111
795
+ (4, 0) TPSA direction-1 success ratio: 13.333333333333334
796
+ (4, 0.2) TPSA direction-1 success ratio: 24.444444444444443
797
+ (5, 0) TPSA direction-1 success ratio: 0.0
798
+ (5, 0.2) TPSA direction-1 success ratio: 11.11111111111111
799
+ invalid count: 55
800
+ (2, 0) TPSA direction-2 success ratio: 66.66666666666667
801
+ (2, 0.2) TPSA direction-2 success ratio: 71.11111111111111
802
+ (3, 0) TPSA direction-2 success ratio: 33.333333333333336
803
+ (3, 0.2) TPSA direction-2 success ratio: 37.77777777777778
804
+ (4, 0) TPSA direction-2 success ratio: 13.333333333333334
805
+ (4, 0.2) TPSA direction-2 success ratio: 17.77777777777778
806
+ (5, 0) TPSA direction-2 success ratio: 4.444444444444445
807
+ (5, 0.2) TPSA direction-2 success ratio: 8.88888888888889
808
+ invalid count: 55
809
+ (2, 0) TPSA direction-3 success ratio: 57.77777777777778
810
+ (2, 0.2) TPSA direction-3 success ratio: 60.0
811
+ (3, 0) TPSA direction-3 success ratio: 33.333333333333336
812
+ (3, 0.2) TPSA direction-3 success ratio: 35.55555555555556
813
+ (4, 0) TPSA direction-3 success ratio: 13.333333333333334
814
+ (4, 0.2) TPSA direction-3 success ratio: 15.555555555555555
815
+ (5, 0) TPSA direction-3 success ratio: 6.666666666666667
816
+ (5, 0.2) TPSA direction-3 success ratio: 8.88888888888889
817
+ invalid count: 55
818
+ (2, 0) TPSA direction-4 success ratio: 60.0
819
+ (2, 0.2) TPSA direction-4 success ratio: 60.0
820
+ (3, 0) TPSA direction-4 success ratio: 26.666666666666668
821
+ (3, 0.2) TPSA direction-4 success ratio: 26.666666666666668
822
+ (4, 0) TPSA direction-4 success ratio: 6.666666666666667
823
+ (4, 0.2) TPSA direction-4 success ratio: 6.666666666666667
824
+ (5, 0) TPSA direction-4 success ratio: 0.0
825
+ (5, 0.2) TPSA direction-4 success ratio: 0.0
826
+ invalid count: 55
827
+ (2, 0) TPSA direction-5 success ratio: 60.0
828
+ (2, 0.2) TPSA direction-5 success ratio: 66.66666666666667
829
+ (3, 0) TPSA direction-5 success ratio: 26.666666666666668
830
+ (3, 0.2) TPSA direction-5 success ratio: 33.333333333333336
831
+ (4, 0) TPSA direction-5 success ratio: 13.333333333333334
832
+ (4, 0.2) TPSA direction-5 success ratio: 20.0
833
+ (5, 0) TPSA direction-5 success ratio: 0.0
834
+ (5, 0.2) TPSA direction-5 success ratio: 6.666666666666667
835
+ invalid count: 55
836
+ (2, 0) TPSA direction-6 success ratio: 53.333333333333336
837
+ (2, 0.2) TPSA direction-6 success ratio: 60.0
838
+ (3, 0) TPSA direction-6 success ratio: 28.88888888888889
839
+ (3, 0.2) TPSA direction-6 success ratio: 35.55555555555556
840
+ (4, 0) TPSA direction-6 success ratio: 8.88888888888889
841
+ (4, 0.2) TPSA direction-6 success ratio: 15.555555555555555
842
+ (5, 0) TPSA direction-6 success ratio: 2.2222222222222223
843
+ (5, 0.2) TPSA direction-6 success ratio: 8.88888888888889
844
+ invalid count: 55
845
+ (2, 0) TPSA direction-7 success ratio: 46.666666666666664
846
+ (2, 0.2) TPSA direction-7 success ratio: 51.111111111111114
847
+ (3, 0) TPSA direction-7 success ratio: 28.88888888888889
848
+ (3, 0.2) TPSA direction-7 success ratio: 33.333333333333336
849
+ (4, 0) TPSA direction-7 success ratio: 13.333333333333334
850
+ (4, 0.2) TPSA direction-7 success ratio: 17.77777777777778
851
+ (5, 0) TPSA direction-7 success ratio: 2.2222222222222223
852
+ (5, 0.2) TPSA direction-7 success ratio: 6.666666666666667
853
+ invalid count: 55
854
+ (2, 0) TPSA direction-8 success ratio: 55.55555555555556
855
+ (2, 0.2) TPSA direction-8 success ratio: 60.0
856
+ (3, 0) TPSA direction-8 success ratio: 35.55555555555556
857
+ (3, 0.2) TPSA direction-8 success ratio: 40.0
858
+ (4, 0) TPSA direction-8 success ratio: 13.333333333333334
859
+ (4, 0.2) TPSA direction-8 success ratio: 17.77777777777778
860
+ (5, 0) TPSA direction-8 success ratio: 6.666666666666667
861
+ (5, 0.2) TPSA direction-8 success ratio: 11.11111111111111
862
+ invalid count: 55
863
+ (2, 0) TPSA direction-9 success ratio: 48.888888888888886
864
+ (2, 0.2) TPSA direction-9 success ratio: 55.55555555555556
865
+ (3, 0) TPSA direction-9 success ratio: 24.444444444444443
866
+ (3, 0.2) TPSA direction-9 success ratio: 31.11111111111111
867
+ (4, 0) TPSA direction-9 success ratio: 6.666666666666667
868
+ (4, 0.2) TPSA direction-9 success ratio: 13.333333333333334
869
+ (5, 0) TPSA direction-9 success ratio: 2.2222222222222223
870
+ (5, 0.2) TPSA direction-9 success ratio: 8.88888888888889
871
+ invalid count: 55
872
+ (2, 0) HeavyAtomCount direction-0 success ratio: 82.22222222222223
873
+ (2, 0.2) HeavyAtomCount direction-0 success ratio: 82.22222222222223
874
+ (3, 0) HeavyAtomCount direction-0 success ratio: 46.666666666666664
875
+ (3, 0.2) HeavyAtomCount direction-0 success ratio: 46.666666666666664
876
+ (4, 0) HeavyAtomCount direction-0 success ratio: 28.88888888888889
877
+ (4, 0.2) HeavyAtomCount direction-0 success ratio: 28.88888888888889
878
+ (5, 0) HeavyAtomCount direction-0 success ratio: 24.444444444444443
879
+ (5, 0.2) HeavyAtomCount direction-0 success ratio: 24.444444444444443
880
+ invalid count: 55
881
+ (2, 0) HeavyAtomCount direction-1 success ratio: 82.22222222222223
882
+ (2, 0.2) HeavyAtomCount direction-1 success ratio: 82.22222222222223
883
+ (3, 0) HeavyAtomCount direction-1 success ratio: 55.55555555555556
884
+ (3, 0.2) HeavyAtomCount direction-1 success ratio: 55.55555555555556
885
+ (4, 0) HeavyAtomCount direction-1 success ratio: 42.22222222222222
886
+ (4, 0.2) HeavyAtomCount direction-1 success ratio: 42.22222222222222
887
+ (5, 0) HeavyAtomCount direction-1 success ratio: 15.555555555555555
888
+ (5, 0.2) HeavyAtomCount direction-1 success ratio: 15.555555555555555
889
+ invalid count: 55
890
+ (2, 0) HeavyAtomCount direction-2 success ratio: 91.11111111111111
891
+ (2, 0.2) HeavyAtomCount direction-2 success ratio: 91.11111111111111
892
+ (3, 0) HeavyAtomCount direction-2 success ratio: 55.55555555555556
893
+ (3, 0.2) HeavyAtomCount direction-2 success ratio: 55.55555555555556
894
+ (4, 0) HeavyAtomCount direction-2 success ratio: 31.11111111111111
895
+ (4, 0.2) HeavyAtomCount direction-2 success ratio: 31.11111111111111
896
+ (5, 0) HeavyAtomCount direction-2 success ratio: 15.555555555555555
897
+ (5, 0.2) HeavyAtomCount direction-2 success ratio: 15.555555555555555
898
+ invalid count: 55
899
+ (2, 0) HeavyAtomCount direction-3 success ratio: 88.88888888888889
900
+ (2, 0.2) HeavyAtomCount direction-3 success ratio: 88.88888888888889
901
+ (3, 0) HeavyAtomCount direction-3 success ratio: 62.22222222222222
902
+ (3, 0.2) HeavyAtomCount direction-3 success ratio: 62.22222222222222
903
+ (4, 0) HeavyAtomCount direction-3 success ratio: 26.666666666666668
904
+ (4, 0.2) HeavyAtomCount direction-3 success ratio: 26.666666666666668
905
+ (5, 0) HeavyAtomCount direction-3 success ratio: 15.555555555555555
906
+ (5, 0.2) HeavyAtomCount direction-3 success ratio: 15.555555555555555
907
+ invalid count: 55
908
+ (2, 0) HeavyAtomCount direction-4 success ratio: 84.44444444444444
909
+ (2, 0.2) HeavyAtomCount direction-4 success ratio: 84.44444444444444
910
+ (3, 0) HeavyAtomCount direction-4 success ratio: 51.111111111111114
911
+ (3, 0.2) HeavyAtomCount direction-4 success ratio: 51.111111111111114
912
+ (4, 0) HeavyAtomCount direction-4 success ratio: 26.666666666666668
913
+ (4, 0.2) HeavyAtomCount direction-4 success ratio: 26.666666666666668
914
+ (5, 0) HeavyAtomCount direction-4 success ratio: 17.77777777777778
915
+ (5, 0.2) HeavyAtomCount direction-4 success ratio: 17.77777777777778
916
+ invalid count: 55
917
+ (2, 0) HeavyAtomCount direction-5 success ratio: 80.0
918
+ (2, 0.2) HeavyAtomCount direction-5 success ratio: 80.0
919
+ (3, 0) HeavyAtomCount direction-5 success ratio: 46.666666666666664
920
+ (3, 0.2) HeavyAtomCount direction-5 success ratio: 46.666666666666664
921
+ (4, 0) HeavyAtomCount direction-5 success ratio: 26.666666666666668
922
+ (4, 0.2) HeavyAtomCount direction-5 success ratio: 26.666666666666668
923
+ (5, 0) HeavyAtomCount direction-5 success ratio: 11.11111111111111
924
+ (5, 0.2) HeavyAtomCount direction-5 success ratio: 11.11111111111111
925
+ invalid count: 55
926
+ (2, 0) HeavyAtomCount direction-6 success ratio: 80.0
927
+ (2, 0.2) HeavyAtomCount direction-6 success ratio: 80.0
928
+ (3, 0) HeavyAtomCount direction-6 success ratio: 55.55555555555556
929
+ (3, 0.2) HeavyAtomCount direction-6 success ratio: 55.55555555555556
930
+ (4, 0) HeavyAtomCount direction-6 success ratio: 33.333333333333336
931
+ (4, 0.2) HeavyAtomCount direction-6 success ratio: 33.333333333333336
932
+ (5, 0) HeavyAtomCount direction-6 success ratio: 22.22222222222222
933
+ (5, 0.2) HeavyAtomCount direction-6 success ratio: 22.22222222222222
934
+ invalid count: 55
935
+ (2, 0) HeavyAtomCount direction-7 success ratio: 77.77777777777777
936
+ (2, 0.2) HeavyAtomCount direction-7 success ratio: 77.77777777777777
937
+ (3, 0) HeavyAtomCount direction-7 success ratio: 60.0
938
+ (3, 0.2) HeavyAtomCount direction-7 success ratio: 60.0
939
+ (4, 0) HeavyAtomCount direction-7 success ratio: 40.0
940
+ (4, 0.2) HeavyAtomCount direction-7 success ratio: 40.0
941
+ (5, 0) HeavyAtomCount direction-7 success ratio: 13.333333333333334
942
+ (5, 0.2) HeavyAtomCount direction-7 success ratio: 13.333333333333334
943
+ invalid count: 55
944
+ (2, 0) HeavyAtomCount direction-8 success ratio: 82.22222222222223
945
+ (2, 0.2) HeavyAtomCount direction-8 success ratio: 84.44444444444444
946
+ (3, 0) HeavyAtomCount direction-8 success ratio: 62.22222222222222
947
+ (3, 0.2) HeavyAtomCount direction-8 success ratio: 64.44444444444444
948
+ (4, 0) HeavyAtomCount direction-8 success ratio: 28.88888888888889
949
+ (4, 0.2) HeavyAtomCount direction-8 success ratio: 31.11111111111111
950
+ (5, 0) HeavyAtomCount direction-8 success ratio: 20.0
951
+ (5, 0.2) HeavyAtomCount direction-8 success ratio: 22.22222222222222
952
+ invalid count: 55
953
+ (2, 0) HeavyAtomCount direction-9 success ratio: 80.0
954
+ (2, 0.2) HeavyAtomCount direction-9 success ratio: 80.0
955
+ (3, 0) HeavyAtomCount direction-9 success ratio: 55.55555555555556
956
+ (3, 0.2) HeavyAtomCount direction-9 success ratio: 55.55555555555556
957
+ (4, 0) HeavyAtomCount direction-9 success ratio: 31.11111111111111
958
+ (4, 0.2) HeavyAtomCount direction-9 success ratio: 31.11111111111111
959
+ (5, 0) HeavyAtomCount direction-9 success ratio: 17.77777777777778
960
+ (5, 0.2) HeavyAtomCount direction-9 success ratio: 17.77777777777778
961
+ invalid count: 55
962
+ (2, 0) MolWt direction-0 success ratio: 48.888888888888886
963
+ (2, 0.2) MolWt direction-0 success ratio: 60.0
964
+ (3, 0) MolWt direction-0 success ratio: 13.333333333333334
965
+ (3, 0.2) MolWt direction-0 success ratio: 24.444444444444443
966
+ (4, 0) MolWt direction-0 success ratio: 2.2222222222222223
967
+ (4, 0.2) MolWt direction-0 success ratio: 13.333333333333334
968
+ (5, 0) MolWt direction-0 success ratio: 0.0
969
+ (5, 0.2) MolWt direction-0 success ratio: 11.11111111111111
970
+ invalid count: 55
971
+ (2, 0) MolWt direction-1 success ratio: 37.77777777777778
972
+ (2, 0.2) MolWt direction-1 success ratio: 44.44444444444444
973
+ (3, 0) MolWt direction-1 success ratio: 11.11111111111111
974
+ (3, 0.2) MolWt direction-1 success ratio: 17.77777777777778
975
+ (4, 0) MolWt direction-1 success ratio: 6.666666666666667
976
+ (4, 0.2) MolWt direction-1 success ratio: 13.333333333333334
977
+ (5, 0) MolWt direction-1 success ratio: 0.0
978
+ (5, 0.2) MolWt direction-1 success ratio: 6.666666666666667
979
+ invalid count: 55
980
+ (2, 0) MolWt direction-2 success ratio: 44.44444444444444
981
+ (2, 0.2) MolWt direction-2 success ratio: 51.111111111111114
982
+ (3, 0) MolWt direction-2 success ratio: 11.11111111111111
983
+ (3, 0.2) MolWt direction-2 success ratio: 17.77777777777778
984
+ (4, 0) MolWt direction-2 success ratio: 0.0
985
+ (4, 0.2) MolWt direction-2 success ratio: 6.666666666666667
986
+ (5, 0) MolWt direction-2 success ratio: 0.0
987
+ (5, 0.2) MolWt direction-2 success ratio: 6.666666666666667
988
+ invalid count: 55
989
+ (2, 0) MolWt direction-3 success ratio: 40.0
990
+ (2, 0.2) MolWt direction-3 success ratio: 46.666666666666664
991
+ (3, 0) MolWt direction-3 success ratio: 15.555555555555555
992
+ (3, 0.2) MolWt direction-3 success ratio: 22.22222222222222
993
+ (4, 0) MolWt direction-3 success ratio: 0.0
994
+ (4, 0.2) MolWt direction-3 success ratio: 6.666666666666667
995
+ (5, 0) MolWt direction-3 success ratio: 0.0
996
+ (5, 0.2) MolWt direction-3 success ratio: 6.666666666666667
997
+ invalid count: 55
998
+ (2, 0) MolWt direction-4 success ratio: 46.666666666666664
999
+ (2, 0.2) MolWt direction-4 success ratio: 55.55555555555556
1000
+ (3, 0) MolWt direction-4 success ratio: 13.333333333333334
1001
+ (3, 0.2) MolWt direction-4 success ratio: 22.22222222222222
1002
+ (4, 0) MolWt direction-4 success ratio: 2.2222222222222223
1003
+ (4, 0.2) MolWt direction-4 success ratio: 11.11111111111111
1004
+ (5, 0) MolWt direction-4 success ratio: 0.0
1005
+ (5, 0.2) MolWt direction-4 success ratio: 8.88888888888889
1006
+ invalid count: 55
1007
+ (2, 0) MolWt direction-5 success ratio: 53.333333333333336
1008
+ (2, 0.2) MolWt direction-5 success ratio: 57.77777777777778
1009
+ (3, 0) MolWt direction-5 success ratio: 20.0
1010
+ (3, 0.2) MolWt direction-5 success ratio: 24.444444444444443
1011
+ (4, 0) MolWt direction-5 success ratio: 8.88888888888889
1012
+ (4, 0.2) MolWt direction-5 success ratio: 13.333333333333334
1013
+ (5, 0) MolWt direction-5 success ratio: 0.0
1014
+ (5, 0.2) MolWt direction-5 success ratio: 4.444444444444445
1015
+ invalid count: 55
1016
+ (2, 0) MolWt direction-6 success ratio: 37.77777777777778
1017
+ (2, 0.2) MolWt direction-6 success ratio: 42.22222222222222
1018
+ (3, 0) MolWt direction-6 success ratio: 13.333333333333334
1019
+ (3, 0.2) MolWt direction-6 success ratio: 17.77777777777778
1020
+ (4, 0) MolWt direction-6 success ratio: 6.666666666666667
1021
+ (4, 0.2) MolWt direction-6 success ratio: 11.11111111111111
1022
+ (5, 0) MolWt direction-6 success ratio: 2.2222222222222223
1023
+ (5, 0.2) MolWt direction-6 success ratio: 6.666666666666667
1024
+ invalid count: 55
1025
+ (2, 0) MolWt direction-7 success ratio: 26.666666666666668
1026
+ (2, 0.2) MolWt direction-7 success ratio: 28.88888888888889
1027
+ (3, 0) MolWt direction-7 success ratio: 8.88888888888889
1028
+ (3, 0.2) MolWt direction-7 success ratio: 11.11111111111111
1029
+ (4, 0) MolWt direction-7 success ratio: 0.0
1030
+ (4, 0.2) MolWt direction-7 success ratio: 2.2222222222222223
1031
+ (5, 0) MolWt direction-7 success ratio: 0.0
1032
+ (5, 0.2) MolWt direction-7 success ratio: 2.2222222222222223
1033
+ invalid count: 55
1034
+ (2, 0) MolWt direction-8 success ratio: 31.11111111111111
1035
+ (2, 0.2) MolWt direction-8 success ratio: 40.0
1036
+ (3, 0) MolWt direction-8 success ratio: 11.11111111111111
1037
+ (3, 0.2) MolWt direction-8 success ratio: 20.0
1038
+ (4, 0) MolWt direction-8 success ratio: 2.2222222222222223
1039
+ (4, 0.2) MolWt direction-8 success ratio: 11.11111111111111
1040
+ (5, 0) MolWt direction-8 success ratio: 2.2222222222222223
1041
+ (5, 0.2) MolWt direction-8 success ratio: 11.11111111111111
1042
+ invalid count: 55
1043
+ (2, 0) MolWt direction-9 success ratio: 37.77777777777778
1044
+ (2, 0.2) MolWt direction-9 success ratio: 44.44444444444444
1045
+ (3, 0) MolWt direction-9 success ratio: 13.333333333333334
1046
+ (3, 0.2) MolWt direction-9 success ratio: 20.0
1047
+ (4, 0) MolWt direction-9 success ratio: 2.2222222222222223
1048
+ (4, 0.2) MolWt direction-9 success ratio: 8.88888888888889
1049
+ (5, 0) MolWt direction-9 success ratio: 0.0
1050
+ (5, 0.2) MolWt direction-9 success ratio: 6.666666666666667
1051
+ invalid count: 55
1052
+ (2, 0) qed direction-0 success ratio: 46.666666666666664
1053
+ (2, 0.2) qed direction-0 success ratio: 57.77777777777778
1054
+ (3, 0) qed direction-0 success ratio: 11.11111111111111
1055
+ (3, 0.2) qed direction-0 success ratio: 22.22222222222222
1056
+ (4, 0) qed direction-0 success ratio: 2.2222222222222223
1057
+ (4, 0.2) qed direction-0 success ratio: 13.333333333333334
1058
+ (5, 0) qed direction-0 success ratio: 0.0
1059
+ (5, 0.2) qed direction-0 success ratio: 11.11111111111111
1060
+ invalid count: 55
1061
+ (2, 0) qed direction-1 success ratio: 42.22222222222222
1062
+ (2, 0.2) qed direction-1 success ratio: 53.333333333333336
1063
+ (3, 0) qed direction-1 success ratio: 15.555555555555555
1064
+ (3, 0.2) qed direction-1 success ratio: 26.666666666666668
1065
+ (4, 0) qed direction-1 success ratio: 8.88888888888889
1066
+ (4, 0.2) qed direction-1 success ratio: 20.0
1067
+ (5, 0) qed direction-1 success ratio: 0.0
1068
+ (5, 0.2) qed direction-1 success ratio: 11.11111111111111
1069
+ invalid count: 55
1070
+ (2, 0) qed direction-2 success ratio: 51.111111111111114
1071
+ (2, 0.2) qed direction-2 success ratio: 55.55555555555556
1072
+ (3, 0) qed direction-2 success ratio: 17.77777777777778
1073
+ (3, 0.2) qed direction-2 success ratio: 22.22222222222222
1074
+ (4, 0) qed direction-2 success ratio: 8.88888888888889
1075
+ (4, 0.2) qed direction-2 success ratio: 13.333333333333334
1076
+ (5, 0) qed direction-2 success ratio: 2.2222222222222223
1077
+ (5, 0.2) qed direction-2 success ratio: 6.666666666666667
1078
+ invalid count: 55
1079
+ (2, 0) qed direction-3 success ratio: 42.22222222222222
1080
+ (2, 0.2) qed direction-3 success ratio: 46.666666666666664
1081
+ (3, 0) qed direction-3 success ratio: 17.77777777777778
1082
+ (3, 0.2) qed direction-3 success ratio: 22.22222222222222
1083
+ (4, 0) qed direction-3 success ratio: 6.666666666666667
1084
+ (4, 0.2) qed direction-3 success ratio: 11.11111111111111
1085
+ (5, 0) qed direction-3 success ratio: 2.2222222222222223
1086
+ (5, 0.2) qed direction-3 success ratio: 6.666666666666667
1087
+ invalid count: 55
1088
+ (2, 0) qed direction-4 success ratio: 55.55555555555556
1089
+ (2, 0.2) qed direction-4 success ratio: 60.0
1090
+ (3, 0) qed direction-4 success ratio: 22.22222222222222
1091
+ (3, 0.2) qed direction-4 success ratio: 26.666666666666668
1092
+ (4, 0) qed direction-4 success ratio: 4.444444444444445
1093
+ (4, 0.2) qed direction-4 success ratio: 8.88888888888889
1094
+ (5, 0) qed direction-4 success ratio: 2.2222222222222223
1095
+ (5, 0.2) qed direction-4 success ratio: 6.666666666666667
1096
+ invalid count: 55
1097
+ (2, 0) qed direction-5 success ratio: 48.888888888888886
1098
+ (2, 0.2) qed direction-5 success ratio: 53.333333333333336
1099
+ (3, 0) qed direction-5 success ratio: 15.555555555555555
1100
+ (3, 0.2) qed direction-5 success ratio: 20.0
1101
+ (4, 0) qed direction-5 success ratio: 2.2222222222222223
1102
+ (4, 0.2) qed direction-5 success ratio: 6.666666666666667
1103
+ (5, 0) qed direction-5 success ratio: 0.0
1104
+ (5, 0.2) qed direction-5 success ratio: 4.444444444444445
1105
+ invalid count: 55
1106
+ (2, 0) qed direction-6 success ratio: 40.0
1107
+ (2, 0.2) qed direction-6 success ratio: 46.666666666666664
1108
+ (3, 0) qed direction-6 success ratio: 15.555555555555555
1109
+ (3, 0.2) qed direction-6 success ratio: 22.22222222222222
1110
+ (4, 0) qed direction-6 success ratio: 4.444444444444445
1111
+ (4, 0.2) qed direction-6 success ratio: 11.11111111111111
1112
+ (5, 0) qed direction-6 success ratio: 2.2222222222222223
1113
+ (5, 0.2) qed direction-6 success ratio: 8.88888888888889
1114
+ invalid count: 55
1115
+ (2, 0) qed direction-7 success ratio: 40.0
1116
+ (2, 0.2) qed direction-7 success ratio: 44.44444444444444
1117
+ (3, 0) qed direction-7 success ratio: 22.22222222222222
1118
+ (3, 0.2) qed direction-7 success ratio: 26.666666666666668
1119
+ (4, 0) qed direction-7 success ratio: 11.11111111111111
1120
+ (4, 0.2) qed direction-7 success ratio: 15.555555555555555
1121
+ (5, 0) qed direction-7 success ratio: 4.444444444444445
1122
+ (5, 0.2) qed direction-7 success ratio: 8.88888888888889
1123
+ invalid count: 55
1124
+ (2, 0) qed direction-8 success ratio: 40.0
1125
+ (2, 0.2) qed direction-8 success ratio: 48.888888888888886
1126
+ (3, 0) qed direction-8 success ratio: 20.0
1127
+ (3, 0.2) qed direction-8 success ratio: 28.88888888888889
1128
+ (4, 0) qed direction-8 success ratio: 4.444444444444445
1129
+ (4, 0.2) qed direction-8 success ratio: 13.333333333333334
1130
+ (5, 0) qed direction-8 success ratio: 4.444444444444445
1131
+ (5, 0.2) qed direction-8 success ratio: 13.333333333333334
1132
+ invalid count: 55
1133
+ (2, 0) qed direction-9 success ratio: 44.44444444444444
1134
+ (2, 0.2) qed direction-9 success ratio: 46.666666666666664
1135
+ (3, 0) qed direction-9 success ratio: 20.0
1136
+ (3, 0.2) qed direction-9 success ratio: 22.22222222222222
1137
+ (4, 0) qed direction-9 success ratio: 6.666666666666667
1138
+ (4, 0.2) qed direction-9 success ratio: 8.88888888888889
1139
+ (5, 0) qed direction-9 success ratio: 2.2222222222222223
1140
+ (5, 0.2) qed direction-9 success ratio: 4.444444444444445
1141
+ defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0): 71.11111111111111, ('tanimoto', 0, 2, 0.2): 77.77777777777777, ('tanimoto', 0, 3, 0): 35.55555555555556, ('tanimoto', 0, 3, 0.2): 42.22222222222222, ('tanimoto', 0, 4, 0): 17.77777777777778, ('tanimoto', 0, 4, 0.2): 24.444444444444443, ('tanimoto', 0, 5, 0): 15.555555555555555, ('tanimoto', 0, 5, 0.2): 22.22222222222222, ('tanimoto', 1, 2, 0): 71.11111111111111, ('tanimoto', 1, 2, 0.2): 77.77777777777777, ('tanimoto', 1, 3, 0): 44.44444444444444, ('tanimoto', 1, 3, 0.2): 51.111111111111114, ('tanimoto', 1, 4, 0): 33.333333333333336, ('tanimoto', 1, 4, 0.2): 40.0, ('tanimoto', 1, 5, 0): 6.666666666666667, ('tanimoto', 1, 5, 0.2): 13.333333333333334, ('tanimoto', 2, 2, 0): 84.44444444444444, ('tanimoto', 2, 2, 0.2): 88.88888888888889, ('tanimoto', 2, 3, 0): 48.888888888888886, ('tanimoto', 2, 3, 0.2): 53.333333333333336, ('tanimoto', 2, 4, 0): 28.88888888888889, ('tanimoto', 2, 4, 0.2): 33.333333333333336, ('tanimoto', 2, 5, 0): 11.11111111111111, ('tanimoto', 2, 5, 0.2): 15.555555555555555, ('tanimoto', 3, 2, 0): 86.66666666666667, ('tanimoto', 3, 2, 0.2): 88.88888888888889, ('tanimoto', 3, 3, 0): 60.0, ('tanimoto', 3, 3, 0.2): 62.22222222222222, ('tanimoto', 3, 4, 0): 24.444444444444443, ('tanimoto', 3, 4, 0.2): 26.666666666666668, ('tanimoto', 3, 5, 0): 13.333333333333334, ('tanimoto', 3, 5, 0.2): 15.555555555555555, ('tanimoto', 4, 2, 0): 73.33333333333333, ('tanimoto', 4, 2, 0.2): 80.0, ('tanimoto', 4, 3, 0): 40.0, ('tanimoto', 4, 3, 0.2): 46.666666666666664, ('tanimoto', 4, 4, 0.2): 24.444444444444443, ('tanimoto', 4, 5, 0.2): 17.77777777777778, ('tanimoto', 4, 4, 0): 17.77777777777778, ('tanimoto', 4, 5, 0): 11.11111111111111, ('tanimoto', 5, 2, 0): 68.88888888888889, ('tanimoto', 5, 2, 0.2): 80.0, ('tanimoto', 5, 3, 0): 35.55555555555556, ('tanimoto', 5, 3, 0.2): 46.666666666666664, ('tanimoto', 5, 4, 0): 15.555555555555555, ('tanimoto', 5, 4, 0.2): 26.666666666666668, ('tanimoto', 5, 5, 0.2): 13.333333333333334, ('tanimoto', 5, 5, 0): 2.2222222222222223, ('tanimoto', 6, 2, 0): 60.0, ('tanimoto', 6, 2, 0.2): 66.66666666666667, ('tanimoto', 6, 3, 0): 35.55555555555556, ('tanimoto', 6, 3, 0.2): 42.22222222222222, ('tanimoto', 6, 4, 0): 17.77777777777778, ('tanimoto', 6, 4, 0.2): 24.444444444444443, ('tanimoto', 6, 5, 0.2): 20.0, ('tanimoto', 6, 5, 0): 13.333333333333334, ('tanimoto', 7, 2, 0): 66.66666666666667, ('tanimoto', 7, 2, 0.2): 73.33333333333333, ('tanimoto', 7, 3, 0): 48.888888888888886, ('tanimoto', 7, 3, 0.2): 55.55555555555556, ('tanimoto', 7, 4, 0): 33.333333333333336, ('tanimoto', 7, 4, 0.2): 40.0, ('tanimoto', 7, 5, 0.2): 13.333333333333334, ('tanimoto', 7, 5, 0): 6.666666666666667, ('tanimoto', 8, 2, 0): 75.55555555555556, ('tanimoto', 8, 2, 0.2): 82.22222222222223, ('tanimoto', 8, 3, 0): 55.55555555555556, ('tanimoto', 8, 3, 0.2): 62.22222222222222, ('tanimoto', 8, 4, 0): 24.444444444444443, ('tanimoto', 8, 4, 0.2): 31.11111111111111, ('tanimoto', 8, 5, 0.2): 22.22222222222222, ('tanimoto', 8, 5, 0): 15.555555555555555, ('tanimoto', 9, 2, 0): 66.66666666666667, ('tanimoto', 9, 2, 0.2): 82.22222222222223, ('tanimoto', 9, 3, 0): 42.22222222222222, ('tanimoto', 9, 3, 0.2): 57.77777777777778, ('tanimoto', 9, 4, 0): 20.0, ('tanimoto', 9, 4, 0.2): 35.55555555555556, ('tanimoto', 9, 5, 0.2): 22.22222222222222, ('tanimoto', 9, 5, 0): 6.666666666666667, ('MolLogP', 0, 2, 0): 51.111111111111114, ('MolLogP', 0, 2, 0.2): 60.0, ('MolLogP', 0, 3, 0): 15.555555555555555, ('MolLogP', 0, 3, 0.2): 24.444444444444443, ('MolLogP', 0, 4, 0.2): 13.333333333333334, ('MolLogP', 0, 5, 0.2): 11.11111111111111, ('MolLogP', 0, 4, 0): 4.444444444444445, ('MolLogP', 0, 5, 0): 2.2222222222222223, ('MolLogP', 1, 2, 0): 44.44444444444444, ('MolLogP', 1, 2, 0.2): 53.333333333333336, ('MolLogP', 1, 3, 0): 17.77777777777778, ('MolLogP', 1, 3, 0.2): 26.666666666666668, ('MolLogP', 1, 4, 0): 13.333333333333334, ('MolLogP', 1, 4, 0.2): 22.22222222222222, ('MolLogP', 1, 5, 0.2): 11.11111111111111, ('MolLogP', 1, 5, 0): 2.2222222222222223, ('MolLogP', 2, 2, 0): 57.77777777777778, ('MolLogP', 2, 2, 0.2): 68.88888888888889, ('MolLogP', 2, 3, 0): 24.444444444444443, ('MolLogP', 2, 3, 0.2): 35.55555555555556, ('MolLogP', 2, 4, 0): 11.11111111111111, ('MolLogP', 2, 4, 0.2): 22.22222222222222, ('MolLogP', 2, 5, 0.2): 13.333333333333334, ('MolLogP', 2, 5, 0): 2.2222222222222223, ('MolLogP', 3, 2, 0): 42.22222222222222, ('MolLogP', 3, 2, 0.2): 51.111111111111114, ('MolLogP', 3, 3, 0): 17.77777777777778, ('MolLogP', 3, 3, 0.2): 26.666666666666668, ('MolLogP', 3, 4, 0.2): 11.11111111111111, ('MolLogP', 3, 5, 0.2): 8.88888888888889, ('MolLogP', 3, 4, 0): 2.2222222222222223, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 4, 2, 0): 55.55555555555556, ('MolLogP', 4, 2, 0.2): 62.22222222222222, ('MolLogP', 4, 3, 0): 22.22222222222222, ('MolLogP', 4, 3, 0.2): 28.88888888888889, ('MolLogP', 4, 4, 0): 4.444444444444445, ('MolLogP', 4, 4, 0.2): 11.11111111111111, ('MolLogP', 4, 5, 0.2): 6.666666666666667, ('MolLogP', 4, 5, 0): 0.0, ('MolLogP', 5, 2, 0): 44.44444444444444, ('MolLogP', 5, 2, 0.2): 53.333333333333336, ('MolLogP', 5, 3, 0.2): 20.0, ('MolLogP', 5, 4, 0.2): 11.11111111111111, ('MolLogP', 5, 5, 0.2): 8.88888888888889, ('MolLogP', 5, 3, 0): 11.11111111111111, ('MolLogP', 5, 4, 0): 2.2222222222222223, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0): 40.0, ('MolLogP', 6, 2, 0.2): 48.888888888888886, ('MolLogP', 6, 3, 0): 15.555555555555555, ('MolLogP', 6, 3, 0.2): 24.444444444444443, ('MolLogP', 6, 4, 0.2): 11.11111111111111, ('MolLogP', 6, 5, 0.2): 11.11111111111111, ('MolLogP', 6, 4, 0): 2.2222222222222223, ('MolLogP', 6, 5, 0): 2.2222222222222223, ('MolLogP', 7, 2, 0): 26.666666666666668, ('MolLogP', 7, 2, 0.2): 37.77777777777778, ('MolLogP', 7, 3, 0): 8.88888888888889, ('MolLogP', 7, 3, 0.2): 20.0, ('MolLogP', 7, 4, 0): 4.444444444444445, ('MolLogP', 7, 4, 0.2): 15.555555555555555, ('MolLogP', 7, 5, 0.2): 11.11111111111111, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0): 44.44444444444444, ('MolLogP', 8, 2, 0.2): 53.333333333333336, ('MolLogP', 8, 3, 0): 24.444444444444443, ('MolLogP', 8, 3, 0.2): 33.333333333333336, ('MolLogP', 8, 4, 0.2): 11.11111111111111, ('MolLogP', 8, 5, 0.2): 11.11111111111111, ('MolLogP', 8, 4, 0): 2.2222222222222223, ('MolLogP', 8, 5, 0): 2.2222222222222223, ('MolLogP', 9, 2, 0): 44.44444444444444, ('MolLogP', 9, 2, 0.2): 48.888888888888886, ('MolLogP', 9, 3, 0): 20.0, ('MolLogP', 9, 3, 0.2): 24.444444444444443, ('MolLogP', 9, 4, 0): 6.666666666666667, ('MolLogP', 9, 4, 0.2): 11.11111111111111, ('MolLogP', 9, 5, 0): 2.2222222222222223, ('MolLogP', 9, 5, 0.2): 6.666666666666667, ('TPSA', 0, 2, 0): 60.0, ('TPSA', 0, 2, 0.2): 66.66666666666667, ('TPSA', 0, 3, 0): 24.444444444444443, ('TPSA', 0, 3, 0.2): 31.11111111111111, ('TPSA', 0, 4, 0.2): 13.333333333333334, ('TPSA', 0, 5, 0.2): 8.88888888888889, ('TPSA', 0, 4, 0): 6.666666666666667, ('TPSA', 0, 5, 0): 2.2222222222222223, ('TPSA', 1, 2, 0): 46.666666666666664, ('TPSA', 1, 2, 0.2): 57.77777777777778, ('TPSA', 1, 3, 0): 20.0, ('TPSA', 1, 3, 0.2): 31.11111111111111, ('TPSA', 1, 4, 0): 13.333333333333334, ('TPSA', 1, 4, 0.2): 24.444444444444443, ('TPSA', 1, 5, 0.2): 11.11111111111111, ('TPSA', 1, 5, 0): 0.0, ('TPSA', 2, 2, 0): 66.66666666666667, ('TPSA', 2, 2, 0.2): 71.11111111111111, ('TPSA', 2, 3, 0): 33.333333333333336, ('TPSA', 2, 3, 0.2): 37.77777777777778, ('TPSA', 2, 4, 0): 13.333333333333334, ('TPSA', 2, 4, 0.2): 17.77777777777778, ('TPSA', 2, 5, 0.2): 8.88888888888889, ('TPSA', 2, 5, 0): 4.444444444444445, ('TPSA', 3, 2, 0): 57.77777777777778, ('TPSA', 3, 2, 0.2): 60.0, ('TPSA', 3, 3, 0): 33.333333333333336, ('TPSA', 3, 3, 0.2): 35.55555555555556, ('TPSA', 3, 4, 0): 13.333333333333334, ('TPSA', 3, 4, 0.2): 15.555555555555555, ('TPSA', 3, 5, 0): 6.666666666666667, ('TPSA', 3, 5, 0.2): 8.88888888888889, ('TPSA', 4, 2, 0): 60.0, ('TPSA', 4, 2, 0.2): 60.0, ('TPSA', 4, 3, 0): 26.666666666666668, ('TPSA', 4, 3, 0.2): 26.666666666666668, ('TPSA', 4, 4, 0): 6.666666666666667, ('TPSA', 4, 4, 0.2): 6.666666666666667, ('TPSA', 4, 5, 0): 0.0, ('TPSA', 4, 5, 0.2): 0.0, ('TPSA', 5, 2, 0): 60.0, ('TPSA', 5, 2, 0.2): 66.66666666666667, ('TPSA', 5, 3, 0): 26.666666666666668, ('TPSA', 5, 3, 0.2): 33.333333333333336, ('TPSA', 5, 4, 0): 13.333333333333334, ('TPSA', 5, 4, 0.2): 20.0, ('TPSA', 5, 5, 0.2): 6.666666666666667, ('TPSA', 5, 5, 0): 0.0, ('TPSA', 6, 2, 0): 53.333333333333336, ('TPSA', 6, 2, 0.2): 60.0, ('TPSA', 6, 3, 0): 28.88888888888889, ('TPSA', 6, 3, 0.2): 35.55555555555556, ('TPSA', 6, 4, 0): 8.88888888888889, ('TPSA', 6, 4, 0.2): 15.555555555555555, ('TPSA', 6, 5, 0.2): 8.88888888888889, ('TPSA', 6, 5, 0): 2.2222222222222223, ('TPSA', 7, 2, 0): 46.666666666666664, ('TPSA', 7, 2, 0.2): 51.111111111111114, ('TPSA', 7, 3, 0): 28.88888888888889, ('TPSA', 7, 3, 0.2): 33.333333333333336, ('TPSA', 7, 4, 0): 13.333333333333334, ('TPSA', 7, 4, 0.2): 17.77777777777778, ('TPSA', 7, 5, 0.2): 6.666666666666667, ('TPSA', 7, 5, 0): 2.2222222222222223, ('TPSA', 8, 2, 0): 55.55555555555556, ('TPSA', 8, 2, 0.2): 60.0, ('TPSA', 8, 3, 0): 35.55555555555556, ('TPSA', 8, 3, 0.2): 40.0, ('TPSA', 8, 4, 0): 13.333333333333334, ('TPSA', 8, 4, 0.2): 17.77777777777778, ('TPSA', 8, 5, 0.2): 11.11111111111111, ('TPSA', 8, 5, 0): 6.666666666666667, ('TPSA', 9, 2, 0): 48.888888888888886, ('TPSA', 9, 2, 0.2): 55.55555555555556, ('TPSA', 9, 3, 0): 24.444444444444443, ('TPSA', 9, 3, 0.2): 31.11111111111111, ('TPSA', 9, 4, 0): 6.666666666666667, ('TPSA', 9, 4, 0.2): 13.333333333333334, ('TPSA', 9, 5, 0.2): 8.88888888888889, ('TPSA', 9, 5, 0): 2.2222222222222223, ('HeavyAtomCount', 0, 2, 0): 82.22222222222223, ('HeavyAtomCount', 0, 2, 0.2): 82.22222222222223, ('HeavyAtomCount', 0, 3, 0): 46.666666666666664, ('HeavyAtomCount', 0, 3, 0.2): 46.666666666666664, ('HeavyAtomCount', 0, 4, 0): 28.88888888888889, ('HeavyAtomCount', 0, 4, 0.2): 28.88888888888889, ('HeavyAtomCount', 0, 5, 0): 24.444444444444443, ('HeavyAtomCount', 0, 5, 0.2): 24.444444444444443, ('HeavyAtomCount', 1, 2, 0): 82.22222222222223, ('HeavyAtomCount', 1, 2, 0.2): 82.22222222222223, ('HeavyAtomCount', 1, 3, 0): 55.55555555555556, ('HeavyAtomCount', 1, 3, 0.2): 55.55555555555556, ('HeavyAtomCount', 1, 4, 0): 42.22222222222222, ('HeavyAtomCount', 1, 4, 0.2): 42.22222222222222, ('HeavyAtomCount', 1, 5, 0): 15.555555555555555, ('HeavyAtomCount', 1, 5, 0.2): 15.555555555555555, ('HeavyAtomCount', 2, 2, 0): 91.11111111111111, ('HeavyAtomCount', 2, 2, 0.2): 91.11111111111111, ('HeavyAtomCount', 2, 3, 0): 55.55555555555556, ('HeavyAtomCount', 2, 3, 0.2): 55.55555555555556, ('HeavyAtomCount', 2, 4, 0): 31.11111111111111, ('HeavyAtomCount', 2, 4, 0.2): 31.11111111111111, ('HeavyAtomCount', 2, 5, 0): 15.555555555555555, ('HeavyAtomCount', 2, 5, 0.2): 15.555555555555555, ('HeavyAtomCount', 3, 2, 0): 88.88888888888889, ('HeavyAtomCount', 3, 2, 0.2): 88.88888888888889, ('HeavyAtomCount', 3, 3, 0): 62.22222222222222, ('HeavyAtomCount', 3, 3, 0.2): 62.22222222222222, ('HeavyAtomCount', 3, 4, 0): 26.666666666666668, ('HeavyAtomCount', 3, 4, 0.2): 26.666666666666668, ('HeavyAtomCount', 3, 5, 0): 15.555555555555555, ('HeavyAtomCount', 3, 5, 0.2): 15.555555555555555, ('HeavyAtomCount', 4, 2, 0): 84.44444444444444, ('HeavyAtomCount', 4, 2, 0.2): 84.44444444444444, ('HeavyAtomCount', 4, 3, 0): 51.111111111111114, ('HeavyAtomCount', 4, 3, 0.2): 51.111111111111114, ('HeavyAtomCount', 4, 4, 0): 26.666666666666668, ('HeavyAtomCount', 4, 4, 0.2): 26.666666666666668, ('HeavyAtomCount', 4, 5, 0): 17.77777777777778, ('HeavyAtomCount', 4, 5, 0.2): 17.77777777777778, ('HeavyAtomCount', 5, 2, 0): 80.0, ('HeavyAtomCount', 5, 2, 0.2): 80.0, ('HeavyAtomCount', 5, 3, 0): 46.666666666666664, ('HeavyAtomCount', 5, 3, 0.2): 46.666666666666664, ('HeavyAtomCount', 5, 4, 0): 26.666666666666668, ('HeavyAtomCount', 5, 4, 0.2): 26.666666666666668, ('HeavyAtomCount', 5, 5, 0): 11.11111111111111, ('HeavyAtomCount', 5, 5, 0.2): 11.11111111111111, ('HeavyAtomCount', 6, 2, 0): 80.0, ('HeavyAtomCount', 6, 2, 0.2): 80.0, ('HeavyAtomCount', 6, 3, 0): 55.55555555555556, ('HeavyAtomCount', 6, 3, 0.2): 55.55555555555556, ('HeavyAtomCount', 6, 4, 0): 33.333333333333336, ('HeavyAtomCount', 6, 4, 0.2): 33.333333333333336, ('HeavyAtomCount', 6, 5, 0): 22.22222222222222, ('HeavyAtomCount', 6, 5, 0.2): 22.22222222222222, ('HeavyAtomCount', 7, 2, 0): 77.77777777777777, ('HeavyAtomCount', 7, 2, 0.2): 77.77777777777777, ('HeavyAtomCount', 7, 3, 0): 60.0, ('HeavyAtomCount', 7, 3, 0.2): 60.0, ('HeavyAtomCount', 7, 4, 0): 40.0, ('HeavyAtomCount', 7, 4, 0.2): 40.0, ('HeavyAtomCount', 7, 5, 0): 13.333333333333334, ('HeavyAtomCount', 7, 5, 0.2): 13.333333333333334, ('HeavyAtomCount', 8, 2, 0): 82.22222222222223, ('HeavyAtomCount', 8, 2, 0.2): 84.44444444444444, ('HeavyAtomCount', 8, 3, 0): 62.22222222222222, ('HeavyAtomCount', 8, 3, 0.2): 64.44444444444444, ('HeavyAtomCount', 8, 4, 0): 28.88888888888889, ('HeavyAtomCount', 8, 4, 0.2): 31.11111111111111, ('HeavyAtomCount', 8, 5, 0): 20.0, ('HeavyAtomCount', 8, 5, 0.2): 22.22222222222222, ('HeavyAtomCount', 9, 2, 0): 80.0, ('HeavyAtomCount', 9, 2, 0.2): 80.0, ('HeavyAtomCount', 9, 3, 0): 55.55555555555556, ('HeavyAtomCount', 9, 3, 0.2): 55.55555555555556, ('HeavyAtomCount', 9, 4, 0): 31.11111111111111, ('HeavyAtomCount', 9, 4, 0.2): 31.11111111111111, ('HeavyAtomCount', 9, 5, 0): 17.77777777777778, ('HeavyAtomCount', 9, 5, 0.2): 17.77777777777778, ('MolWt', 0, 2, 0): 48.888888888888886, ('MolWt', 0, 2, 0.2): 60.0, ('MolWt', 0, 3, 0): 13.333333333333334, ('MolWt', 0, 3, 0.2): 24.444444444444443, ('MolWt', 0, 4, 0.2): 13.333333333333334, ('MolWt', 0, 5, 0.2): 11.11111111111111, ('MolWt', 0, 4, 0): 2.2222222222222223, ('MolWt', 0, 5, 0): 0.0, ('MolWt', 1, 2, 0): 37.77777777777778, ('MolWt', 1, 2, 0.2): 44.44444444444444, ('MolWt', 1, 3, 0): 11.11111111111111, ('MolWt', 1, 3, 0.2): 17.77777777777778, ('MolWt', 1, 4, 0.2): 13.333333333333334, ('MolWt', 1, 5, 0.2): 6.666666666666667, ('MolWt', 1, 4, 0): 6.666666666666667, ('MolWt', 1, 5, 0): 0.0, ('MolWt', 2, 2, 0): 44.44444444444444, ('MolWt', 2, 2, 0.2): 51.111111111111114, ('MolWt', 2, 3, 0): 11.11111111111111, ('MolWt', 2, 3, 0.2): 17.77777777777778, ('MolWt', 2, 4, 0.2): 6.666666666666667, ('MolWt', 2, 5, 0.2): 6.666666666666667, ('MolWt', 2, 4, 0): 0.0, ('MolWt', 2, 5, 0): 0.0, ('MolWt', 3, 2, 0): 40.0, ('MolWt', 3, 2, 0.2): 46.666666666666664, ('MolWt', 3, 3, 0): 15.555555555555555, ('MolWt', 3, 3, 0.2): 22.22222222222222, ('MolWt', 3, 4, 0.2): 6.666666666666667, ('MolWt', 3, 5, 0.2): 6.666666666666667, ('MolWt', 3, 4, 0): 0.0, ('MolWt', 3, 5, 0): 0.0, ('MolWt', 4, 2, 0): 46.666666666666664, ('MolWt', 4, 2, 0.2): 55.55555555555556, ('MolWt', 4, 3, 0): 13.333333333333334, ('MolWt', 4, 3, 0.2): 22.22222222222222, ('MolWt', 4, 4, 0.2): 11.11111111111111, ('MolWt', 4, 5, 0.2): 8.88888888888889, ('MolWt', 4, 4, 0): 2.2222222222222223, ('MolWt', 4, 5, 0): 0.0, ('MolWt', 5, 2, 0): 53.333333333333336, ('MolWt', 5, 2, 0.2): 57.77777777777778, ('MolWt', 5, 3, 0): 20.0, ('MolWt', 5, 3, 0.2): 24.444444444444443, ('MolWt', 5, 4, 0): 8.88888888888889, ('MolWt', 5, 4, 0.2): 13.333333333333334, ('MolWt', 5, 5, 0.2): 4.444444444444445, ('MolWt', 5, 5, 0): 0.0, ('MolWt', 6, 2, 0): 37.77777777777778, ('MolWt', 6, 2, 0.2): 42.22222222222222, ('MolWt', 6, 3, 0.2): 17.77777777777778, ('MolWt', 6, 4, 0.2): 11.11111111111111, ('MolWt', 6, 5, 0.2): 6.666666666666667, ('MolWt', 6, 3, 0): 13.333333333333334, ('MolWt', 6, 4, 0): 6.666666666666667, ('MolWt', 6, 5, 0): 2.2222222222222223, ('MolWt', 7, 2, 0): 26.666666666666668, ('MolWt', 7, 2, 0.2): 28.88888888888889, ('MolWt', 7, 3, 0): 8.88888888888889, ('MolWt', 7, 3, 0.2): 11.11111111111111, ('MolWt', 7, 4, 0.2): 2.2222222222222223, ('MolWt', 7, 5, 0.2): 2.2222222222222223, ('MolWt', 7, 4, 0): 0.0, ('MolWt', 7, 5, 0): 0.0, ('MolWt', 8, 2, 0): 31.11111111111111, ('MolWt', 8, 2, 0.2): 40.0, ('MolWt', 8, 3, 0.2): 20.0, ('MolWt', 8, 4, 0.2): 11.11111111111111, ('MolWt', 8, 5, 0.2): 11.11111111111111, ('MolWt', 8, 3, 0): 11.11111111111111, ('MolWt', 8, 4, 0): 2.2222222222222223, ('MolWt', 8, 5, 0): 2.2222222222222223, ('MolWt', 9, 2, 0): 37.77777777777778, ('MolWt', 9, 2, 0.2): 44.44444444444444, ('MolWt', 9, 3, 0): 13.333333333333334, ('MolWt', 9, 3, 0.2): 20.0, ('MolWt', 9, 4, 0.2): 8.88888888888889, ('MolWt', 9, 5, 0.2): 6.666666666666667, ('MolWt', 9, 4, 0): 2.2222222222222223, ('MolWt', 9, 5, 0): 0.0, ('qed', 0, 2, 0): 46.666666666666664, ('qed', 0, 2, 0.2): 57.77777777777778, ('qed', 0, 3, 0): 11.11111111111111, ('qed', 0, 3, 0.2): 22.22222222222222, ('qed', 0, 4, 0.2): 13.333333333333334, ('qed', 0, 5, 0.2): 11.11111111111111, ('qed', 0, 4, 0): 2.2222222222222223, ('qed', 0, 5, 0): 0.0, ('qed', 1, 2, 0): 42.22222222222222, ('qed', 1, 2, 0.2): 53.333333333333336, ('qed', 1, 3, 0): 15.555555555555555, ('qed', 1, 3, 0.2): 26.666666666666668, ('qed', 1, 4, 0): 8.88888888888889, ('qed', 1, 4, 0.2): 20.0, ('qed', 1, 5, 0.2): 11.11111111111111, ('qed', 1, 5, 0): 0.0, ('qed', 2, 2, 0): 51.111111111111114, ('qed', 2, 2, 0.2): 55.55555555555556, ('qed', 2, 3, 0): 17.77777777777778, ('qed', 2, 3, 0.2): 22.22222222222222, ('qed', 2, 4, 0): 8.88888888888889, ('qed', 2, 4, 0.2): 13.333333333333334, ('qed', 2, 5, 0.2): 6.666666666666667, ('qed', 2, 5, 0): 2.2222222222222223, ('qed', 3, 2, 0): 42.22222222222222, ('qed', 3, 2, 0.2): 46.666666666666664, ('qed', 3, 3, 0): 17.77777777777778, ('qed', 3, 3, 0.2): 22.22222222222222, ('qed', 3, 4, 0): 6.666666666666667, ('qed', 3, 4, 0.2): 11.11111111111111, ('qed', 3, 5, 0.2): 6.666666666666667, ('qed', 3, 5, 0): 2.2222222222222223, ('qed', 4, 2, 0): 55.55555555555556, ('qed', 4, 2, 0.2): 60.0, ('qed', 4, 3, 0): 22.22222222222222, ('qed', 4, 3, 0.2): 26.666666666666668, ('qed', 4, 4, 0.2): 8.88888888888889, ('qed', 4, 5, 0.2): 6.666666666666667, ('qed', 4, 4, 0): 4.444444444444445, ('qed', 4, 5, 0): 2.2222222222222223, ('qed', 5, 2, 0): 48.888888888888886, ('qed', 5, 2, 0.2): 53.333333333333336, ('qed', 5, 3, 0): 15.555555555555555, ('qed', 5, 3, 0.2): 20.0, ('qed', 5, 4, 0): 2.2222222222222223, ('qed', 5, 4, 0.2): 6.666666666666667, ('qed', 5, 5, 0.2): 4.444444444444445, ('qed', 5, 5, 0): 0.0, ('qed', 6, 2, 0): 40.0, ('qed', 6, 2, 0.2): 46.666666666666664, ('qed', 6, 3, 0): 15.555555555555555, ('qed', 6, 3, 0.2): 22.22222222222222, ('qed', 6, 4, 0): 4.444444444444445, ('qed', 6, 4, 0.2): 11.11111111111111, ('qed', 6, 5, 0.2): 8.88888888888889, ('qed', 6, 5, 0): 2.2222222222222223, ('qed', 7, 2, 0): 40.0, ('qed', 7, 2, 0.2): 44.44444444444444, ('qed', 7, 3, 0): 22.22222222222222, ('qed', 7, 3, 0.2): 26.666666666666668, ('qed', 7, 4, 0): 11.11111111111111, ('qed', 7, 4, 0.2): 15.555555555555555, ('qed', 7, 5, 0): 4.444444444444445, ('qed', 7, 5, 0.2): 8.88888888888889, ('qed', 8, 2, 0): 40.0, ('qed', 8, 2, 0.2): 48.888888888888886, ('qed', 8, 3, 0): 20.0, ('qed', 8, 3, 0.2): 28.88888888888889, ('qed', 8, 4, 0): 4.444444444444445, ('qed', 8, 4, 0.2): 13.333333333333334, ('qed', 8, 5, 0): 4.444444444444445, ('qed', 8, 5, 0.2): 13.333333333333334, ('qed', 9, 2, 0): 44.44444444444444, ('qed', 9, 2, 0.2): 46.666666666666664, ('qed', 9, 3, 0): 20.0, ('qed', 9, 3, 0.2): 22.22222222222222, ('qed', 9, 4, 0): 6.666666666666667, ('qed', 9, 4, 0.2): 8.88888888888889, ('qed', 9, 5, 0.2): 4.444444444444445, ('qed', 9, 5, 0): 2.2222222222222223})
1142
+ prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
1143
+ result 2 0.00 & 86.7 & 57.8 & 66.7 & 91.1 & 53.3 & 55.6\\
1144
+ result 2 0.20 & 88.9 & 68.9 & 71.1 & 91.1 & 60.0 & 60.0\\
1145
+ result 3 0.00 & 60.0 & 24.4 & 35.6 & 62.2 & 20.0 & 22.2\\
1146
+ result 3 0.20 & 62.2 & 35.6 & 40.0 & 64.4 & 24.4 & 28.9\\
1147
+ result 4 0.00 & 33.3 & 13.3 & 13.3 & 42.2 & 8.9 & 11.1\\
1148
+ result 4 0.20 & 40.0 & 22.2 & 24.4 & 42.2 & 13.3 & 20.0\\
1149
+ result 5 0.00 & 15.6 & 2.2 & 6.7 & 24.4 & 2.2 & 4.4\\
1150
+ result 5 0.20 & 22.2 & 13.3 & 11.1 & 24.4 & 11.1 & 13.3\\
1151
+ end
1152
+ Tue Aug 23 08:55:53 PDT 2022
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  95%|█████████▌| 95/100 [00:08<00:00, 11.66it/s]epoch: 95 loss: 2.326704437479038
 
 
49
  97%|█████████▋| 97/100 [00:08<00:00, 11.65it/s]epoch: 97 loss: 2.3267130495901904
 
 
50
  99%|█████████▉| 99/100 [00:08<00:00, 11.66it/s]epoch: 99 loss: 2.3267026660863386
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ --model_dir ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask -snapshot model_snapshot_epoch_200 --gpu 0 --hyperparams-path moflow-params.json --batch-size 256 --data_name zinc250k --epochs 100 --num_manipulation 100 --num_sample 500 --num_direction 10 --embedding_function=Direction_Embedding_02 --contrastive_SSL=contrastive_SSL_01 --alpha_step_option=first_last --alpha_step_option_random_num=20 --SSL_noise_level=2 --alpha_01=2 --alpha_02=0 --alpha_03=1 --output_folder=results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100
2
+ Sat Aug 27 14:05:55 PDT 2022
3
+ start
4
+ Found local copy...
5
+ Found local copy...
6
+ Found local copy...
7
+ SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
8
+ probability=True)
9
+ RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
10
+ RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
11
+ args Namespace(SSL_noise_level=2.0, alpha=3.0, alpha_01=2.0, alpha_02=0.0, alpha_03=1.0, alpha_split_num=21, alpha_step_option='first_last', alpha_step_option_random_num=20, batch_size=256, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_01', correct_validity=1, data_dir='./data', data_name='zinc250k', decay=0, embedding_function='Direction_Embedding_02', epochs=100, epsilon=0.2, gpu=0, hyperparams_path='moflow-params.json', lr=0.001, model_dir='./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask', n_experiments=1, normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=500, output_folder='results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100', seed=123, snapshot_path='model_snapshot_epoch_200', temperature=1.0, verbose=0)
12
+ Start at Time: Sat Aug 27 14:06:39 2022
13
+ Loading model from ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/model_snapshot_epoch_200
14
+ Loading hyperparamaters from ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/moflow-params.json
15
+ manipulation_folder results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100
16
+ loading snapshot: ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/model_snapshot_epoch_200
17
+ Hyper-parameters:
18
+ -------------------- ------------------------------------------------------------------------------------------------
19
+ b_n_type 4
20
+ b_n_flow 10
21
+ b_n_block 1
22
+ b_n_squeeze 19
23
+ b_hidden_ch [512, 512]
24
+ b_affine True
25
+ b_conv_lu 2
26
+ a_n_node 38
27
+ a_n_type 10
28
+ a_hidden_gnn [256]
29
+ a_hidden_lin [512, 64]
30
+ a_n_flow 38
31
+ a_n_block 1
32
+ mask_row_size_list [1]
33
+ mask_row_stride_list [1]
34
+ a_affine True
35
+ path results/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/moflow-params.json
36
+ learn_dist 1
37
+ seed 1
38
+ noise_scale 0.6
39
+ -------------------- ------------------------------------------------------------------------------------------------
40
+ model.ln_var: 1.12
41
+ Device: cuda:0
42
+ loading train/valid split information from: ./data/valid_idx_zinc.json
43
+ Loading file ./data/zinc250k_relgcn_kekulized_ggnp.npz
44
+ Loading trained model and data done! Time 127.88 seconds
45
+ Generate latent with reconstruction.
46
+ valid molecules: 500/500
47
+ [0] COC(=O)C(CN1CC(=O)N(C)CC1=O)NC(C)=O
48
+ [1] CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(N)s2)CC1
49
+ [2] Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2C)cc1
50
+ [3] O=C(c1ccc2oc(=O)n(CC(=O)N3CCc4ccccc43)c2c1)N1CCCC1
51
+ [4] COCCN1C(=O)NC(=N)C12CCC(C)C(C)C2
52
+ [5] Cc1cc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)O)c2)no1
53
+ [6] CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)s1
54
+ [7] CC(CNC(=O)c1cnccn1)c1nc(-c2ccccc2)no1
55
+ [8] CC(NCc1ccccn1)c1ccc(Cl)cc1
56
+ [9] COCCn1c(S)nc2cc(C(=O)NCCN(C)C)ccc2c1=O
57
+ [10] CCCN(Cc1ccccc1)C(=O)NCc1ccccc1-n1ccnc1
58
+ [11] CCC(c1ccccc1)S(=O)Cc1cccc(F)c1
59
+ [12] O=C(CCc1ccco1)NC1CCCCCC1C(=O)O
60
+ [13] COc1cc(C)c(-n2cnc3ccccc32)cc1C
61
+ [14] OCC1CCN(Cc2cccc(OCc3ccccc3F)c2)C1
62
+ [15] COCCNCc1c[nH]nc1C1CCCC1
63
+ [16] CCCCOc1ccc(C(=O)N2CCN(C3=NN=C(c4ccccc4)CS3)CC2)cc1
64
+ [17] CC1(C)CCc2ccccc2C1NCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21
65
+ [18] Cc1ccc(OC(C)C(C)O)c(CNCC(C)C)n1
66
+ [19] CCn1c(SCC(=O)NC(C)C)nc2sc(-c3ccccc3)c(C)c2c1=O
67
+ [20] OC(c1cccc(Cl)c1F)C1CCOC2(CCSCC2)C1
68
+ [21] CCC(C#N)OC(=O)C1CCCC(NC(=O)OC(C)(C)C)C1
69
+ [22] C1=C(c2ccccc2)N=NC1C1NNC2SC(c3ccccc3)=NN21
70
+ [23] O=C(c1cc2ccccc2s1)N1CCN(c2ccncc2)CC1
71
+ [24] CC1N=C(CCNC(=O)CCC2=c3ccccc3=NC2)CS1
72
+ [25] COc1ccc(CNCc2ccc(C)cc2C)cc1OC
73
+ [26] O=C(NCCCN1CCCC(c2nccs2)C1)C(F)(F)F
74
+ [27] CCC(NC(=O)Nc1c(C)nn(CC)c1C)c1ccc(OC)cc1
75
+ [28] N#Cc1c(NC(=O)CSc2nccn2Cc2ccccc2)sc2c1CCC2
76
+ [29] CCc1nc(CNC2CC2)cs1
77
+ [30] COc1cc(OC)c(OC)cc1CN1CC(N)CC1C(=O)NC(C)C
78
+ [31] CC(CCCO)NCc1c(-c2ccccc2)nn(C)c1Cl
79
+ [32] Cc1cc2c(cc1C)OC(C(=O)N1CCCC(CCC(N)=O)C1)C2
80
+ [33] COc1ccc(OC)c(-c2csc(-c3ccccc3)n2)c1
81
+ [34] CN(Cc1nccn1C(F)F)C(=O)Nc1ccc2oc(C3CC3)nc2c1
82
+ [35] CCNC1(C#N)CCCC1CCOc1ccc(CO)cc1
83
+ [36] CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3ccccc3F)ccc2O1
84
+ [37] Cn1cc(-c2nn3c(-c4cccnc4)nnc3s2)cn1
85
+ [38] CCNC(=O)CN(CC)S(=O)(=O)c1cc2ccccc2o1
86
+ [39] CCOc1cc(C=C2SC(=S)N(CC)C2=O)cc(I)c1O
87
+ [40] O=[N+](O)c1cc([N+](=O)O)c2nonc2c1Nc1ccccc1
88
+ [41] CCc1ccc(-c2noc(CSCc3ccnn3C)n2)cc1
89
+ [42] CC(CO)CSc1nc2ccccc2cc1C(N)=NO
90
+ [43] Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1F
91
+ [44] O=C(CN1CCN(C(=O)N2CCOCC2)CC1)NCc1ccc(F)cc1
92
+ [45] COc1ccc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1
93
+ [46] Cc1nnc(SCC(=O)Nc2cccc(O)c2)o1
94
+ [47] CCOc1cc(CN2CCN(c3cncc(OC)n3)CC2)ccc1OC
95
+ [48] CC(C)OC(=O)C(C#N)=Cc1ccc(C(C)(C)C)cc1
96
+ [49] CCCNC(=O)NC(=O)COC(=O)CCC(=O)c1ccc(C)s1
97
+ [50] c1cnc(N2CCCC(CNCc3cnc4cnccn34)C2)nc1
98
+ [51] O=C(C(Cl)S(=O)(=O)c1ccccc1)N1CCOCC1
99
+ [52] CCCNC(=O)c1c(N=Cc2ccc(C(F)(F)F)cc2)cnn1C
100
+ [53] CC(NC(=O)CCNS(=O)(=O)c1ccc(F)cc1)c1cccc2ccccc12
101
+ [54] O=C(c1cnccn1)N1CC(C(=O)N(Cc2ccccc2)Cc2ccccc2)C1
102
+ [55] COc1ccc(N2CCC(NC(=O)NC(C)c3cn(C)nc3C)CC2)cc1
103
+ [56] COc1cccc(NC(=O)N2CCSC23C(=O)N(Cc2ccc(F)c(F)c2)c2ccccc23)c1
104
+ [57] Cc1ccc(NC(=O)CS(=O)(=O)Cc2cccc3ccccc23)c(C)c1
105
+ [58] COc1ccc(OC)c(C=NNC(=O)COc2ccc(C)cc2Br)c1
106
+ [59] OC1CCCCC1N1CCC(NC2CCCC2Cc2ccccc2)CC1
107
+ [60] COc1cc([N+](=O)O)ccc1-c1ccc(C=NNC(=O)c2ccccc2)o1
108
+ [61] CC(NC(=O)NC(c1cccc(C(F)(F)F)c1)C1CC1)c1nncn1C
109
+ [62] CC(=O)Nc1cccc(C(=O)NCCC(C)C)c1
110
+ [63] CN(Cc1nnc(C2CC2)n1C)C(=O)c1cccnc1OCC(F)F
111
+ [64] CC1CN(C(=O)c2ncccc2OCC(F)(F)F)CC(C)O1
112
+ [65] Cc1nc([N+](=O)O)cn1CCC(=O)OC(C)c1ccc(Cl)s1
113
+ [66] CCOc1ccc(CC(=O)NC(CC)c2c(C)nn(C)c2C)cc1
114
+ [67] CSCCNC(=O)CC1C(=O)NCCN1Cc1cccs1
115
+ [68] CC1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)C(C)C1
116
+ [69] COC(=O)C(C)(COc1ccccc1)NC(=O)c1cccc2[nH]ccc12
117
+ [70] O=C1CCCC1CCSc1n[nH]c(=O)n1C1CC1
118
+ [71] O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1
119
+ [72] CC1CCCC(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)C1C
120
+ [73] NC(=S)NN=CCc1nnnn1-c1ccccc1
121
+ [74] CC(NC(=O)CSc1nc(N)c2ccsc2n1)c1ccccc1
122
+ [75] COc1cccc(Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c1
123
+ [76] COC(CNC(=O)NCC(O)c1ccc(F)cc1)c1cccc(Cl)c1
124
+ [77] COc1ccc(-n2ccnc(SCc3cccc(F)c3)c2=O)cc1
125
+ [78] Cc1ccc([N+](=O)O)cc1NC(=O)C(C)Nc1cccc(NC(=O)C2CC2)c1
126
+ [79] Cc1ccc2c(CC(=O)OCC(=O)c3ccc4c(c3)OCO4)coc2c1
127
+ [80] COc1ccccc1C(C)NC(=O)CN1CCCSCC1
128
+ [81] CCCNC(=O)N(Cc1cccc(OC)c1)CC1CCCO1
129
+ [82] O=C(CC(c1ccccc1)c1ccccc1)NCc1ccccc1Cl
130
+ [83] O=C1CC(c2ccccc2F)SCCN1
131
+ [84] CC1(C)CCCC1Nc1cccc(Cl)c1C(N)=S
132
+ [85] N#CC(C(=O)CCc1ccco1)=C(O)Nc1ccccc1Br
133
+ [86] CC1CN(C(=O)c2cccc3cn[nH]c23)C(C)(C)CO1
134
+ [87] CC(NC1CCc2c(F)ccc(Br)c21)C1CCCO1
135
+ [88] CCNC(=O)C=Cc1cc2c(cc1OCC)CC(C)O2
136
+ [89] Cc1ccc(C)c(SCC(=O)NC2CCOCC2)c1
137
+ [90] CCS(=O)(=O)N(C)CC(=O)N1CCc2c([nH]c3ccccc23)C1
138
+ [91] CC(C)NC1(C#N)CCC(Oc2ccccc2F)C1
139
+ [92] CC(C)CCOC1CCN(C(=O)Nc2ccc3[nH]ccc3c2)C1
140
+ [93] Cc1c(C(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)c2ccccc2n1C
141
+ [94] CC(Nc1cnccc1N(C)C)c1ccoc1
142
+ [95] c1ccc(Cc2ccc(OCCN3CCOCC3)cc2)cc1
143
+ [96] Cc1c(NCC(C)(C)C)cccc1C(=O)NCCc1nnc2ccccn12
144
+ [97] CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)c1nc2ccccc2s1
145
+ [98] Cc1ccccc1C1=NOC(C2C=C(c3ccco3)N=N2)N1
146
+ [99] Cc1csc(C(C#N)=NOC(=O)C23CCC(C)(C(=O)O2)C3(C)C)n1
147
+ [100] Cc1ccc(-c2cnc(CCC(=O)Oc3ccccc3F)o2)cc1
148
+ [101] Cc1cc(C)c(NC(=O)CN(Cc2ccccc2F)C2CC2)c(C)c1
149
+ [102] Cc1cc(C)n(-c2ccc(C(=O)NCc3nnc4n3CCCC4)cc2)n1
150
+ [103] CN(CC(=O)Nc1ccc(Br)cc1Cl)CC(C)(C)CN
151
+ [104] O=C(NCCc1cccs1)NCCS(=O)c1ccccc1F
152
+ [105] CC(CCN)NC(=O)c1cc(C(F)(F)F)ccc1F
153
+ [106] CC(c1ccccc1)N(C)C(=O)CNc1c(F)cc(F)cc1F
154
+ [107] CCCNC(=O)CNC(=O)COc1ccc(Cl)cc1Cl
155
+ [108] Cc1cnc(C(C)NC(=O)CC(C)Cc2ccc(Cl)cc2)s1
156
+ [109] COc1ccccc1CCNC(=O)C1C2C=CC(CC2)C1C(=O)O
157
+ [110] COC(C)(C)CC(C)NC(=O)Nc1c(F)cccc1Br
158
+ [111] CNC1(C(=O)OC)CCCC1CCOC1CCC1
159
+ [112] CN(C)CCNC(=O)C1CCN(c2ccc(F)cc2[N+](=O)O)CC1
160
+ [113] Cc1cccc(OC(=O)Cc2ccon2)c1C
161
+ [114] CCCC1CN(C(=O)C2CCCN2C(=O)c2cccs2)CCO1
162
+ [115] CC1(C(=O)O)CCC(CBr)C1(C)C
163
+ [116] Cc1ccc(C)c(-c2cn3nc(C4CCCO4)sc3n2)c1
164
+ [117] CC(=O)c1ccccc1C(=O)Nc1ccc(OC2CCCCC2O)cc1
165
+ [118] CC12CCC(C(=O)C1=O)C2(C)CBr
166
+ [119] Cc1ccc(-c2noc3c(NCc4ccco4)nc(C)nc23)cc1
167
+ [120] CCC(C)NC(=O)C(N)Cc1ccccc1
168
+ [121] CC(C)(C)S(=O)CCNC(=O)NC1CCc2c(O)cccc21
169
+ [122] Cc1cc(C)c2nc(N(CCN3CCOCC3)C(=O)C3COc4ccccc4O3)sc2c1
170
+ [123] Cc1cc(NC(=O)C(C)Sc2nnc(-c3cccs3)n2C2CC2)no1
171
+ [124] CCOc1ccc(CN(C)C(=O)C2CC(=O)N(C)C2c2cccnc2)cc1
172
+ [125] COc1cc(C2=NC(=Cc3ccc(C)o3)C(=O)O2)ccc1OC(F)F
173
+ [126] CC(CCl)CS(=O)(=O)N1CCOC2CCCCC21
174
+ [127] Cc1cc(C)c2c(c1)N(C(=O)c1cccc(N3CCCNC3=O)c1)CCC2
175
+ [128] COC(=O)CC(c1ccccc1)c1cn(C)c2ccccc12
176
+ [129] CCn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc21
177
+ [130] COc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
178
+ [131] CC(CCO)CNC1CCOC2(CCC2)C1
179
+ [132] CCCn1c(CC(O)COCC)nc2ccccc21
180
+ [133] O=C(NNS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccc(COc2ccccc2)o1
181
+ [134] CCC(C)(NC(=O)NC1CCS(=O)(=O)C1)c1nc(C)cs1
182
+ [135] NCC1CCCCC1OCc1ccco1
183
+ [136] Cc1cc(C(=O)NC2CC(C)C2)c2cnn(C(C)C)c2n1
184
+ [137] N#Cc1cnn2cc(Br)cnc12
185
+ [138] CC(NC(=O)C1C=CC=NC1=S)c1ccccc1Br
186
+ [139] CCn1c(SC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1
187
+ [140] O=C(NCC1CCCCN1C(=O)c1cc(Cl)ccc1O)Nc1ccccc1
188
+ [141] Cc1ccccc1OC(=O)C(C)NC(=O)c1ccccc1
189
+ [142] NC(=O)c1cccc(NC(=O)c2cccs2)c1
190
+ [143] CCN(CC)c1ccc(C=C(C#N)c2ccccn2)cc1
191
+ [144] COc1cc(C2SC(C)C(=O)Nc3[nH]nc(C)c32)cc(OC)c1OC
192
+ [145] CCC1(C(=O)N2CCCC2CN)CCCC1
193
+ [146] Cc1ncoc1C(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
194
+ [147] Cc1cccc(C2(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)CCCC2)c1
195
+ [148] CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1ccc2c(c1)OCCO2
196
+ [149] O=C(NCC(O)c1ccco1)c1ccc(-n2cnc3ccccc32)cc1
197
+ [150] CC(Sc1nnc(SCc2ccc(C(C)C)cc2)s1)C(=O)N(C)C
198
+ [151] Cn1cccc1C(=O)NC(C)(C(=O)O)C(F)(F)F
199
+ [152] CN(C)CCN1C(=O)C2C3c4ccccc4C([N+](=O)O)(c4ccccc43)C2C1=O
200
+ [153] CS(=O)(=O)C1OC1c1ccc(Cl)cc1Cl
201
+ [154] Cc1ccc(S(C)(=O)=O)cc1NC(=O)N1CC(C)CC(C)C1
202
+ [155] CC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(C)C)C1
203
+ [156] CCc1ccc(C=c2sc(=C(C#N)C#N)n(-c3ccc(OC)cc3)c2=O)cc1
204
+ [157] CC(C)=CCCC(C)NC1CCN(C(C)c2ccncc2)CC1
205
+ [158] O=C(O)c1cc(F)ccc1N1CCCc2ccccc21
206
+ [159] CC1C(=O)N2CCCC2C(=O)N1C(C)c1ccccc1F
207
+ [160] CC(Oc1ccccc1)C(=O)NCC(c1ccccc1)N(C)C
208
+ [161] N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2NCc2ccco2)c1
209
+ [162] COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(Cl)c3)c2C1=O
210
+ [163] CCCC1CN(CC2CCCO2)c2ccccc2CN1
211
+ [164] COC(=O)C1CC(NC(=O)C2N=c3ccc(Cl)cc3=C2C)CN1C(C)C
212
+ [165] CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)Cc3cccc(C)c3)c2n1
213
+ [166] Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(SC(F)F)c1
214
+ [167] CCCCc1cc(NC(=O)c2ccc(SCC)nc2)[nH]n1
215
+ [168] O=C(Nc1cc(F)c(F)c(F)c1)C1CC(O)=Nc2c(-c3ccc(Cl)cc3)cnn21
216
+ [169] COc1cc(C2=NOC(C(=O)N3CCCC3)C2)cc(OC)c1OC
217
+ [170] CCc1cccc(CC)c1NC(=O)CS(=O)Cc1cc(C)no1
218
+ [171] Cc1ccc2nnc(C(=O)NCc3ccco3)nc2c1
219
+ [172] Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cccnc1
220
+ [173] O=C(c1cnc(C2CCCO2)s1)N1CCCC(N2CCCC2)CC1
221
+ [174] CCC(C)Oc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
222
+ [175] Cc1nccn1-c1ccc(CNC(=O)c2ccc(OCC(=O)N3C(C)CCCC3C)cc2)cc1F
223
+ [176] CCC(=O)Nc1ccc(Cl)c(NC(=O)NNc2ccc(F)cc2)c1
224
+ [177] CCc1cc(OC(=O)C2CCN(S(C)(=O)=O)CC2)ccc1Cl
225
+ [178] COCc1ccc(CNC(=O)CN2Cc3ccccc3N(C)CC2C)cc1
226
+ [179] CCOc1cccc(CN2CC(=O)NC3CCCCC32)c1OC(F)F
227
+ [180] COC(=O)c1c(NC(=O)C(C)[n+]2cc(Cl)n(C)c2)sc(C)c1C
228
+ [181] CCOC(=O)c1c(C(=O)c2ccsc2)cnn1C
229
+ [182] CC1(C(=O)Nc2ccc(Br)cn2)CC1(Cl)Cl
230
+ [183] CNC(c1ncc[nH]1)c1cc(Br)ccc1F
231
+ [184] Cc1nc(-c2cc3c(s2)CCN(CCc2ccncc2)C3)cs1
232
+ [185] COc1ccc(NC(=O)CNc2ccc(F)cc2)c(OC)c1
233
+ [186] CNc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1-c1nc(-c2ccccc2)no1
234
+ [187] CC(=NNC(=O)CNc1cccc2ccccc12)c1cccc([N+](=O)O)c1
235
+ [188] CSC1CCCC(NC(=O)c2cc(C#N)cs2)C1
236
+ [189] CN(C)C(=O)CCCC(=O)NCC1CCC(C)(C)c2ccccc21
237
+ [190] O=C(CCCSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccc(F)cc1
238
+ [191] CC1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1
239
+ [192] CCn1cc(S(=O)(=O)N(C)Cc2ccnn2CC)cn1
240
+ [193] Cc1ccc(N2C(=O)SC(=Cc3ccccc3C)C2=O)c(C)c1
241
+ [194] CCN(CC(=O)N(C)C)C(C)C(C)C(=O)OC
242
+ [195] COc1ccc(OC)c(-c2cc(C(=O)N3CCCSCC3CN3CCCCC3)n(C)n2)c1
243
+ [196] COc1cc(C)c(C(C)NC(=O)c2cccnc2N2CCCC2)cc1OC
244
+ [197] CNC1c2cc3c(cc2S(=O)(=O)C(C)C1C)CCC3
245
+ [198] CC(=O)c1ccc(NC(=O)N2CCC3(CC2)N=C(c2ccccc2)C(c2ccccc2)=N3)cc1
246
+ [199] CCONC(=O)C1CSCN1C(=O)c1ccc(C(C)(C)C)cc1
247
+ [200] CC(OC(=O)c1cc2cc(F)ccc2oc1=O)c1ccccc1N(C)C
248
+ [201] CCOc1ccc(NC(=O)CSCc2cc(O)n[nH]2)cc1
249
+ [202] CN(C(=O)CCCCN)C1CCC(C)(C)CC1
250
+ [203] CCS(=O)C1CCCCC1Nc1ccc(F)cc1C#N
251
+ [204] CNS(=O)(=O)Cc1cccc(CNC(=O)c2cc(F)ccc2O)c1
252
+ [205] Cc1csc2nc(CN3CCCC(CNC(N)=O)C3)cc(=O)n12
253
+ [206] O=C1CC(c2ccc(F)c(Br)c2)c2ccc3ccccc3c2N1
254
+ [207] Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(Cc1ccccc1F)C1CC1
255
+ [208] CCC(C)c1ccccc1OCC(C)(C)C(=O)O
256
+ [209] COc1cccc(CNC(=O)COc2ccc(Cl)cc2C=O)c1
257
+ [210] CCNC1CCN(c2cccc(F)c2)C(C)C1C
258
+ [211] CN(C)CC1CCC(C)(C)C1N
259
+ [212] C=CCn1c(=O)c2c(nc3n2C(C)C(C)=NN3CC(N)=O)n(C)c1=O
260
+ [213] COC(=O)c1cc(OCC(=O)Nc2ccc(OC)cc2)c2cc(C)ccc2n1
261
+ [214] CCOC(=O)CC(C)C1CCCN(C(=O)c2cccc(-c3ccoc3)c2)C1
262
+ [215] CCCCCN(CC1CSc2ccccc21)C(C)C
263
+ [216] CCCN(CCC)C(=O)c1ccc[nH]c1=O
264
+ [217] CCC1(CC)CNC(C)CN1Cc1nccs1
265
+ [218] CSc1ccc(C(C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1
266
+ [219] Cc1ccc(NC(=O)COc2ccc(F)cc2)cc1S(C)(=O)=O
267
+ [220] CC(C1CC1)N(C(=O)NCC(c1cccs1)N1CCCC1)C1CC1
268
+ [221] Cc1cn2cc(NC(=O)C3COc4ccc(F)cc4C3)ccc2n1
269
+ [222] CCNC(=O)Nc1cccc(NC(=O)CC=Cc2ccc(C)cc2)c1
270
+ [223] Cc1ccc(O)c(CNC2CCCCC2OC2CCCC2)n1
271
+ [224] c1ccc(C2CC(NCC3CN(C4CC4)CCO3)c3ccccc3O2)cc1
272
+ [225] CC(NCCC(=O)N1CCN(c2ccccn2)CC1)C(C)(C)C
273
+ [226] Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccc(Br)cc1
274
+ [227] CNC(CC(C)CC(C)(C)C)c1ccc(F)c(C)c1
275
+ [228] O=C(Nc1ccccc1Br)C(=O)NC1CC1C1CCCCC1
276
+ [229] Cc1csc(CN(CCCO)c2ccccc2)n1
277
+ [230] CSC1CCCCN(Cc2cc(O)ccc2[N+](=O)O)C1
278
+ [231] CCC(CSC)NC(=O)Nc1c(C)n[nH]c1C
279
+ [232] O=C1N=C(O)C(=Cc2c[nH]c3ccccc23)C(=O)N1C1CCCCC1
280
+ [233] CCC(=O)N1CCCC2CN(Cc3cc4ccccc4s3)CCC21
281
+ [234] CCC1CN(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c2ccccc2O1
282
+ [235] Cc1cc(NC(=O)NC2CCCC(C(F)(F)F)C2)ccc1N(C)C
283
+ [236] CN1CCCC(NC(=O)N2CCC(CC(=O)O)CC2)C1
284
+ [237] CC(C)(O)CCOc1ccc(N)cc1Cl
285
+ [238] CC(C)CS(=O)(=O)CC(=O)Nc1cccc(C(=O)NC2CC2)c1
286
+ [239] CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(O)CC1
287
+ [240] CCCc1c(C)nn(C(=O)C(C#N)=NNc2ccccc2[N+](=O)O)c1C
288
+ [241] O=C(CN1C(=O)SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)N1CCOCC1
289
+ [242] Cc1cccc(OCC(C)NC(=O)NCc2ncn(C)n2)c1
290
+ [243] CCn1ccnc(N2CCSC(C(C)C)C2)c1=O
291
+ [244] COc1ccccc1-n1cnnc1S(=O)Cc1csc(C)n1
292
+ [245] Cc1cc(N(C)Cc2cccs2)c(C(C)O)cc1F
293
+ [246] CN(C)c1cc(CNC(=O)CSC(C)(C)C)ccn1
294
+ [247] Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C1CCCN1C(=O)c1ccc(Cl)cc1
295
+ [248] CCOc1ccc2[nH]c(C3CC(O)C3)nc2n1
296
+ [249] Cc1nc(CN(C)CC2C(O)C(C)(C)OC2(C)C)cs1
297
+ [250] CCC(C)N1CCN(C(=O)CNC(C)(C)C)CC1
298
+ [251] CNC(=O)c1ccc(NC(=O)CC(C)CC(C)C)cc1
299
+ [252] CC(=O)N1CCN(Cc2cc(NC3CCOC3)ccn2)CC1
300
+ [253] CC(=O)c1ccc(C(=O)Nc2ccnn2C2CCCc3ccccc32)cc1
301
+ [254] Cc1noc(-c2ccnc(NCC(C)(O)CCC(C)C)c2)n1
302
+ [255] O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NCc1ccc2c(c1)OCO2
303
+ [256] CN1C(=O)C2(c3ccccc31)C(C(=O)NC1CCCCC1)CC1CCCN12
304
+ [257] CCOC(OCC)C(O)c1ccc(C)nc1
305
+ [258] CCCc1cc(=O)n2cc(C(=O)Nc3ccccc3)sc2n1
306
+ [259] COCCCNC(C(N)=O)c1ccccc1
307
+ [260] O=C(c1cccc([N+](=O)O)c1)C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2C=Cc3ccccc3N21
308
+ [261] Cc1ccn2nc(NC(C)CS(C)(=O)=O)nc2c1
309
+ [262] Cc1cccc(Nc2ncnc(Nc3nccs3)c2[N+](=O)O)n1
310
+ [263] Cn1cc(C(=O)C=Cc2ccc(COc3ccc(F)cc3Cl)o2)cn1
311
+ [264] C#CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
312
+ [265] COc1cc(C2Nc3ccc(S(N)(=O)=O)cc3C3C=CCC32)ccc1O
313
+ [266] CC1=C(CC(=O)NCCC2=c3ccccc3=NC2)C(C)N(C)N1
314
+ [267] O=C(O)CC1CC2CCC(C1)N2CCc1ccncc1
315
+ [268] CC1CN(CC2CCCO2)CCC1=O
316
+ [269] COc1cccc(CC(NC(C)C)c2ccc(F)cn2)c1
317
+ [270] CNC(=O)NC(=O)C(C)SC(=S)N1CCCC1
318
+ [271] COc1ccccc1CNC(=O)Nc1ccc(OC)c(OC)c1
319
+ [272] CC(NC(=O)NCc1ccnc(OC(C)(C)C)c1)c1nc(C(C)(C)C)no1
320
+ [273] O=C(NCC1CC1c1ccccc1)C1(O)Cc2ccccc2C1
321
+ [274] O=C(CN1CCCCC1CO)c1ccco1
322
+ [275] Cc1nc(NC(=O)Cc2ccsc2)sc1C
323
+ [276] Cc1cc(C)c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1
324
+ [277] Cc1c(C(=O)N(C)Cc2ccc(F)cc2)[nH]c2c1C(=O)CCC2
325
+ [278] CC(CC(=O)NCC(c1ccccc1Cl)N1CCOCC1)c1ccccc1
326
+ [279] O=C(O)c1nnn(Cc2ccccc2Cl)c1-c1ccc(Cl)cc1
327
+ [280] Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1
328
+ [281] CCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(F)cc2Cl)cc1
329
+ [282] CN(C)C(=O)Sc1ccc(NC(=O)CC(O)c2ccccc2)cc1
330
+ [283] O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c([N+](=O)O)c1
331
+ [284] O=C1CCCN1C1CCCN(S(=O)(=O)CCC2CC2)C1
332
+ [285] Cc1nc(NC(=O)C2OCC(=O)N(C)C2c2ccccc2)sc1C
333
+ [286] COc1ccc(F)c(-c2nc(COc3ccccc3C(N)=O)c(C)o2)c1
334
+ [287] COc1ccc2cc(C(C)N3CCN(C(=O)c4ccco4)CC3)ccc2c1
335
+ [288] CCC(CSC)NC(=O)NCCc1ccccc1C
336
+ [289] CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)cc1
337
+ [290] CN(C)c1ncc(-c2ccccc2)c(C2CCCN2S(=O)(=O)c2cn(C)cn2)n1
338
+ [291] c1ccc2c(c1)CC2CNc1ccc2nnc(C3CC3)n2n1
339
+ [292] CNc1cccc(CSc2nnnn2C2CC2)n1
340
+ [293] Cn1ncnc1NC(=O)NCCOc1ccc(C(F)(F)F)cc1
341
+ [294] Cc1cccc(OCC(C)NC(=O)CNC(=O)c2ccoc2C)c1
342
+ [295] CCC(=O)CC1CCC(C)C(C)C1
343
+ [296] CC(Cn1cc(Br)cn1)C(=O)Nc1cc(-c2ccccc2)n[nH]1
344
+ [297] CNC(=O)NCC(=O)N1CCCCC1CCOC(C)C
345
+ [298] Cc1cc(C(=O)N2CCC(CNC(=O)c3ccc(C(F)(F)F)cc3)CC2)no1
346
+ [299] CCC(OC(=O)C1CC(C)OC(C)C1)c1ccc(F)cc1
347
+ [300] CCc1nc(C(=O)N2CC(C)CCC2C)n[nH]1
348
+ [301] CC(N)C1CCCN(c2ccc(C(=O)N(C)C)nn2)C1
349
+ [302] Cc1cc(NC(=O)CNc2ccc(C(=O)N(C)C)c(C)c2)n(C(C)(C)C)n1
350
+ [303] C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc2ccccn12
351
+ [304] O=C(CCCSc1nc2ccccc2[nH]1)Nc1cccc2cccnc12
352
+ [305] O=C(NC1CCCC1)C1CCCNC1
353
+ [306] CC(C(=O)NCCOc1cccc(F)c1)n1cccn1
354
+ [307] C(#CCN1CCCC1)C=C(c1ccccc1)c1ccccc1
355
+ [308] COCC(C)CNc1ncnc(OC(C)C)c1N
356
+ [309] C1=CC2C=C(c3ccccc3)C3C=CC1C23
357
+ [310] O=C(CCc1ccc(F)cc1)Nc1cnn(CC2CC2)c1
358
+ [311] CCC(=O)NCC(=O)Nc1cc(C(F)(F)F)ccc1O
359
+ [312] O=C(NCC1(N2CCOCC2)CCCCC1)N(Cc1cccs1)C1CC1
360
+ [313] COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(CN2CCOCC2)cs1
361
+ [314] CC(C)(C)n1ncc2c(=O)[nH]c(N3CCCN(C4CCOCC4)CC3)nc21
362
+ [315] Cc1cc(SCc2nccn2C(F)F)ccc1N
363
+ [316] COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc(Br)c(F)c1
364
+ [317] NC(=O)c1ccccc1C=Cc1ccccc1
365
+ [318] O=c1c(=Cc2cc(Cl)ccc2O)sc2nc3ccccc3n12
366
+ [319] COc1ccc(NC(C)C(=O)Nc2ccc([N+](=O)O)cc2)c(OC)c1
367
+ [320] COc1ccc(-n2cnc3c(C)nc(Nc4cccc(C)c4)nc32)cc1
368
+ [321] CCN(C)c1cccc(NC(=O)NC(CO)c2ccc(Cl)c(F)c2)c1
369
+ [322] CC(C)N(C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O)c1ccccc1
370
+ [323] CNC1(C#N)CCCC(N(C)C2CCN(C)CC2)C1
371
+ [324] CC(NC(=O)C=Cc1ccccc1[N+](=O)O)c1ccc(F)c(F)c1
372
+ [325] C=CCOc1ccccc1NC(=O)c1cccc(N2CCCC2=O)c1
373
+ [326] CC(NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
374
+ [327] Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(C)C)cc4)no3)cnc21
375
+ [328] CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCCC2CCCC21
376
+ [329] Cc1cccc(CN(C)c2ncc(CNC(C)C)s2)n1
377
+ [330] CC(C=NNC(=O)c1c[nH]c2ccccc12)c1ccccc1
378
+ [331] COc1ccc(CN(CN2C(=O)CC2c2ccccc2)C2CC2)cc1
379
+ [332] CCc1cccc(C)c1NC(=O)C(C)ON=C(N)c1cccs1
380
+ [333] CNC1(C(=O)O)CCC(Oc2cc(C(C)C)ccc2C)C1
381
+ [334] COc1ccc(Cl)cc1NC(=O)CN1CCN(c2ccccc2F)C1=O
382
+ [335] Cc1oc2nc[nH]c(=O)c2c1C(=O)NC1CCCc2ccc(F)cc21
383
+ [336] CC12CC3CC(C)(C1)CC(Nc1nc(Cl)nc(Cl)n1)(C3)C2
384
+ [337] CC1CN(C(=O)CCc2cc(Cl)cs2)C(C)(C)CO1
385
+ [338] CCCC(C)C(=O)NCc1c(O)ccc2c1CCCC2
386
+ [339] CN(CC(=O)N1CCC(O)CC1)C(=O)c1c(Cl)cccc1Cl
387
+ [340] CCN(CCC#N)C(=O)Nc1ccccc1SC1CCCC1
388
+ [341] CNCc1csc(-c2ccc(OC)cc2)n1
389
+ [342] Cc1noc(C=Cc2ccc(S(=O)(=O)Nc3cccc(C#N)c3)s2)c1NC(=O)C1CC1
390
+ [343] Cc1cc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2C)c(C)s1
391
+ [344] CCN(C)c1ccc(C(=O)OCc2nnc(-c3cccc(C)c3)o2)cc1
392
+ [345] CSc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)s1
393
+ [346] COC(=O)c1cc(CNC(=O)C2CC2C)oc1C
394
+ [347] N#CC(NC(=O)CNc1cccc(F)c1)c1ccc(F)cc1F
395
+ [348] CC(N)C(=O)N(CC1CCN(Cc2ccccc2)C1)C(C)C
396
+ [349] Cc1nc2cc(C3CCCCN3C(=O)C3CCOC3)nn2c(O)c1C
397
+ [350] O=C(OCc1ccc([N+](=O)O)cc1)c1cccc(-n2cnnn2)c1
398
+ [351] CC(=O)Nc1ccc(NCc2c(C)nn(C)c2Oc2cccnc2)cc1
399
+ [352] COc1ccc(CS(=O)C(C)C(=O)N(C)c2ccccc2)c(Cl)c1
400
+ [353] Cc1ccc(SCCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1
401
+ [354] CC(CCCO)NC(=O)NC(C)c1nc(-c2cccc(F)c2)no1
402
+ [355] CC1=NC2=C(C(=O)CCC2)C(c2ccc3c(c2)OCO3)C1C(=O)OCC1CCCO1
403
+ [356] COc1ccccc1N1CCN(C2CCCN(C(=O)NCc3ccccc3)C2)CC1
404
+ [357] CCNCc1cc2c(cc1OCc1cncn1C)OCO2
405
+ [358] O=C(NCCc1ccccc1F)NC1CCc2ccccc21
406
+ [359] Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccc(Cl)cc2)CC3)no1
407
+ [360] CCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1C)N2
408
+ [361] CCC(Sc1nnc2cc(C)nc(C)n12)C(=O)c1ccccc1
409
+ [362] CC(=O)NC(CCC(=O)O)Cc1nc(C)ccc1O
410
+ [363] O=C(C1COc2ccccc2O1)N1CCC(CCOCc2ccc(F)cc2)CC1
411
+ [364] CC(=O)CC1CCCCCN1C(=O)CC(C)(C)C
412
+ [365] COCCn1ccnc1C1CCN(C(=O)C(C)n2cncn2)CC1
413
+ [366] Cc1ccc(C=NNc2ncnc3sccc23)cc1
414
+ [367] CCC(C)NC(=O)Nc1ccc(-c2noc(-c3cccc(C)c3)n2)cc1
415
+ [368] CC(NC(=O)CCCn1ccnn1)C(O)c1ccc(Br)cc1
416
+ [369] CCC(C)C(NC(N)=O)C(=O)Nc1ccc(N(C)C)nc1
417
+ [370] CCOc1ncnc2sc3c(c12)CCCC3
418
+ [371] Cc1nn(-c2ccc(F)cc2F)c(C)c1CN(C)C(C)CS(C)(=O)=O
419
+ [372] O=C(C1Cc2nc[nH]c2CN1)N1CCCN2CCCC2C1
420
+ [373] Cc1nn(CC(=O)N2CCCCCCC2)c(=O)c2ccccc12
421
+ [374] CCC(CC)c1nnc(NC(=O)CN(C)C(=O)c2ccc(Br)s2)s1
422
+ [375] CCC(N)Cc1ncc(-c2ccc(Cl)cc2)cn1
423
+ [376] C=CCOc1cccc(C=NNC(=O)c2c(C)nc3ccccn23)c1
424
+ [377] CNC(c1cc(C)ccc1F)C1CN2CCCC2CO1
425
+ [378] CCN(Cc1cccc(NS(=O)(=O)c2cc(F)ccc2C)c1)C(C)=O
426
+ [379] O=Cc1ccc(OCC2CCOC2)cn1
427
+ [380] CC1CCN(C2=NCCN2C(=O)c2ccc(C(F)(F)F)cc2)CC1
428
+ [381] CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=NS(=O)(=O)c1ccc(C)cc1
429
+ [382] CC(O)C(C)N1CCC(O)CC1
430
+ [383] CCC(NC(=O)Cc1c(C)nn(-c2ccccc2)c1C)C(=O)OC
431
+ [384] Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccccc1Cl
432
+ [385] Cc1nnc(CNCC2CN3CCCC3CO2)n1C
433
+ [386] O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1
434
+ [387] CC(NC(=O)CN1CCc2sccc2C1C)c1ccccc1
435
+ [388] CC1CCC(C(=O)NNC(=O)C2C=C(c3ccco3)N=N2)CC1
436
+ [389] Cc1nc(C(C)(C)NCC(=O)Nc2ccc(C(C)C)cc2)sc1C
437
+ [390] CCN1C(=O)SC(C(O)c2ccc(Cl)c([N+](=O)O)c2)C1=O
438
+ [391] C=CCn1c(N2CCN(C(=O)c3cccs3)CC2)nc2cc3c(cc2c1=O)OCCO3
439
+ [392] CC(NC(=O)c1ccc(C(N)=O)cn1)c1cccc(N2CCCC2)c1
440
+ [393] CC(C)NCc1c(OC(C)C(C)O)ccc2ccccc12
441
+ [394] C#CCNC(=O)C(C)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
442
+ [395] NC(=O)CC1CCCN(CCCNC(=O)C(F)(F)F)C1
443
+ [396] Cc1cc2c(cc1C)OC(C(=O)NCc1nnc3ccccn13)C2
444
+ [397] O=C1C(=Cc2cccs2)SC(=S)N1c1ccccc1[N+](=O)O
445
+ [398] CCOC(C)c1noc(C(C)OC2CCCCCC2)n1
446
+ [399] Cc1ccc2c(c1)CCN2C(=O)NCC(=O)N(C)CCc1ccccn1
447
+ [400] CCc1cccc(NC(=O)C(C)n2nc(-c3ccc(C)cc3)ccc2=O)c1
448
+ [401] CC(C1CC1)N(C(=O)NC(CC(F)(F)F)c1ccc(F)cc1)C1CC1
449
+ [402] CCOC(=O)C1(C)CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
450
+ [403] CCCC(C)CC(=O)NC(C)c1cccc(C#N)c1
451
+ [404] CCNC(CN1CCN2CCCC2C1)(C(=O)OC)C1CC1
452
+ [405] C#CC(CC)(CC)NC(=O)Cc1ccccc1C
453
+ [406] COc1ccc(C)cc1C(O)CN1CCN(c2nccs2)CC1
454
+ [407] CC(CC(=O)N1CCCCC1CN1CCCC1=O)Cc1ccc(Cl)cc1
455
+ [408] Cn1c(N2CCN(CC(O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O
456
+ [409] Cc1ccccc1C(=O)NC1CCN(CC(=O)NC(C)C(C)C)CC1
457
+ [410] CC1CCCN(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)C1
458
+ [411] CSCC(C)N(C)C(=O)NC1CCC(C)CC1C
459
+ [412] Cc1cc(C)c(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)c(C)c1
460
+ [413] CCc1c2n(c3ccc(C)cc13)CCNC2C
461
+ [414] CCNC(=O)c1ccc(NC(=O)NC(C)c2ccc(Cl)s2)cc1
462
+ [415] Cc1cc(C2(C)NC(=O)N(Cc3c(C#N)c(C)nn3-c3ccccc3)C2=O)c(C)o1
463
+ [416] CC(C)CN1C(=O)C(=CNc2ccc(OC(F)(F)F)cc2)C(=O)NC1=S
464
+ [417] O=C(Cc1ccc(F)cc1)NCCNC(=O)c1[nH]nc2c1COCC2
465
+ [418] COc1ccc(NC(C)CC(C)C)c([N+](=O)O)c1
466
+ [419] CC1=NC(CN(C)CC2C(C(=O)N3CCN(C4CCCCC4)CC3)N=C3C=CC=CN32)N=C1
467
+ [420] Cc1ncn(CC(C)NC(c2ccccc2)c2ccc(F)cc2)c1C
468
+ [421] CCCN1CCCC2(CCN(c3ccc(C(=O)O)cn3)C2)C1=O
469
+ [422] C=CCN(Cc1ncn(-c2ccccc2)n1)Cc1ccc(Cl)s1
470
+ [423] CC12CC(=O)C3(F)C(CCC4=CC(=O)CCC43C)C1CCC(=O)O2
471
+ [424] COc1ccccc1-c1nnc(SCc2cc(=O)n3ccsc3n2)n1N
472
+ [425] O=C(CN1C(=O)CNC1=O)NC1CN(Cc2ncc[nH]2)CC1C1CC1
473
+ [426] COC(=O)c1c(NC(=O)NN=Cc2cccc(OC)c2OC)sc2c1CCCC2
474
+ [427] COc1ccc(Br)cc1C=C1C(=O)NC(=S)N(c2ccccc2)C1=O
475
+ [428] COC(=O)C1CCCCCC1NC(=O)Nc1ccc(C)cc1F
476
+ [429] Cc1cc(C)n(CC(C)CNC(=O)Nc2ccc(S(C)=O)cc2)n1
477
+ [430] O=S(=O)(Nc1ccc(OC(F)F)cc1)c1ccccc1C(F)(F)F
478
+ [431] CC(C)C(CO)Nc1ccc(N)cc1Br
479
+ [432] C=C(Br)CN(C)C1CCN(Cc2ccccc2)CC1C
480
+ [433] CCN1C(=O)C(=c2sc3nc(-c4cccnc4)nn3c2=O)c2cc(Br)ccc21
481
+ [434] Cn1cc(NCc2nnc(-c3ccccc3Br)o2)cn1
482
+ [435] COc1ccc(NC(=O)C2(c3cccc(F)c3)CCCC2)c(OC)c1
483
+ [436] CCNC1(C(=O)OC)CCC(n2cc(C)cn2)C1
484
+ [437] CCC(C)C1(N)CCCCC1
485
+ [438] CCC(=O)N1CCCC(C(=O)N2CC3CCCC3C2)C1
486
+ [439] CCC(Cc1ccccc1)NCc1cnc(-c2ccccn2)s1
487
+ [440] CC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1O
488
+ [441] COCC1CCCN(C(=O)C(=O)Nc2cc(F)ccc2C)C1
489
+ [442] CC1CCC2=C3C(=O)N=C(CN4CCC(C(N)=O)CC4)N=C3SC2C1
490
+ [443] Cc1ccc(C(N)=O)cc1NC(=O)C(=O)NC1CCCC1CCC(C)C
491
+ [444] CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1
492
+ [445] O=C(Nc1ccc(N2CCCC2=O)cc1)C(O)c1ccccc1
493
+ [446] Cc1cc(Cl)ccc1S(=O)(=O)NCC(=O)NCC(C)C
494
+ [447] Cc1ccc(S(=O)(=O)N=C(O)COCC2CC2)c(Br)c1
495
+ [448] c1ccc(Cn2ccnc2C2CCCN(c3ncnc4c3CCC4)C2)cc1
496
+ [449] CCN(Cc1cc2c(cc1Cl)OCO2)CC1CCN(C2CCN(C)CC2)CC1
497
+ [450] Cc1nc(C)c(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)s1
498
+ [451] CCC1C(=O)NCCN1Cc1cc(=O)oc2c(C)c(O)ccc12
499
+ [452] Cn1c(SCc2cn3ccsc3n2)nnc1N1CCOCC1
500
+ [453] COCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccc(Br)cc1
501
+ [454] CCOC1CC(N)C1Nc1ccc(C(=O)OC)c(F)c1F
502
+ [455] CCOc1cccc(CN2CCNCC2)c1
503
+ [456] CCOC(=O)Cc1ccc(NC(=O)n2ncc3ccccc32)cc1
504
+ [457] Cc1cn2c(=O)c(C(=O)N(C)Cc3ccc(F)cc3F)cnc2s1
505
+ [458] CC(=O)Nc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1
506
+ [459] CNC1(CO)CCCC1CCN(C)C1CCCN(C)C1
507
+ [460] CC(Sc1nc(C(C)C)n[nH]1)C(=O)N(C)c1ccccc1
508
+ [461] CC(C(=O)Nc1nc(-c2ccccc2Cl)co1)N1C(=O)c2ccccc2C1=O
509
+ [462] C=CCC1=C2CCCCC2CCC1=O
510
+ [463] COc1ccc(C(=O)NCCN(C(C)C)C(C)C)c(O)c1
511
+ [464] CCc1ccc(OCC(=O)NC(C)C2CC2)cc1
512
+ [465] COc1ccc(C=C2SC(=N)NC2=O)cc1OCc1ccccc1
513
+ [466] Cc1ccc(NC(=O)NCc2nc(-c3ccccc3C)oc2C)cc1
514
+ [467] O=C(CCC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1
515
+ [468] CC1COCCN1C(=O)NC1CCCc2ccc(F)cc21
516
+ [469] Cc1nn(Cc2nc3c4cnn(C)c4ncn3n2)c(C)c1Cl
517
+ [470] CC(NC(=O)c1ccc([N+](=O)O)o1)c1ccc(Cl)s1
518
+ [471] CCOCC1CCN(C(=O)c2cc(-c3ccc(Cl)s3)on2)C1
519
+ [472] CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCc3ccc(O)c(O)c3)c(=O)c21
520
+ [473] C=CC(=O)NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl
521
+ [474] CC1CCCN(C(C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1
522
+ [475] CCC(C)NC(=O)NC1CCN(C(=O)CCc2ccccc2)C1
523
+ [476] CC1CCCN(CCCNC(=O)CN2C(=O)NC(=O)C2(C)C)C1
524
+ [477] CC(C)CC(C)NC1CCN(c2ccccn2)C1
525
+ [478] CC1CCCN(C(=O)NC(C)c2cccc(C#N)c2)C1
526
+ [479] O=C(CN1CCCC(c2nc3ccccc3s2)C1)N1CCN(c2ncccn2)CC1
527
+ [480] COCCNCc1cn(C(C)C(C)O)nn1
528
+ [481] C=CCSC1=NC(=O)C2C(=N1)N=C(C)C(=C(O)OC)C2c1cccc(F)c1
529
+ [482] COc1nc2ccccc2nc1C(=O)Nc1ccc(C(C)C)cc1
530
+ [483] CC1(C)C(=O)NC(=O)CN1Cc1cccc(N)n1
531
+ [484] CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1
532
+ [485] OCCNc1nc(N2CCCCC2)nc2c1cnn2-c1ccc(F)cc1
533
+ [486] COC(=O)CC(NC(=O)C1CCCc2ccccc21)C1CC1
534
+ [487] CS(=O)(=O)C1CCCC(SCCCO)C1
535
+ [488] CC(CC1CC1)NC(=O)c1cccn1CC(=O)O
536
+ [489] CC(C)(C)NCc1cccc(Oc2ncccn2)c1
537
+ [490] CCC1(CC)C(=O)C(C#N)CN1C(=O)OC(C)(C)C
538
+ [491] CCCC1CN(Cc2nc(C)c(C)s2)C(C(C)(C)C)CN1
539
+ [492] O=C(O)c1ccc(C(F)(F)F)nc1SC1CCOCC1
540
+ [493] COc1ncc(C(O)c2nccs2)cn1
541
+ [494] CCSC1=NC(=O)C2C(=N1)NC(=O)CC2C(=O)Nc1ccc(Br)cc1C
542
+ [495] COc1ccc(C(CC(=O)N(C)C2CCCC(C)C2)NC(C)=O)cc1
543
+ [496] Cc1noc(C)c1C(C)NC(=O)Nc1cc(F)ccc1OC(C)C
544
+ [497] COc1ccc(Br)cc1C1CCCN1C(=O)CSc1ccc([N+](=O)O)cc1
545
+ [498] COCCCC1CCCCN1C(=O)c1cc(C)nc2cc(F)ccc12
546
+ [499] CC(O)CN(C)C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1
547
+ valid: 100.000%, unique: 100.000%, abs unique: 100.000%
548
+ novelty: 92.800%, abs novelty: 92.800%
549
+ generated_latent (500, 6156)
550
+ Save generated latent to results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_02/10_500_first_last_20_2_0_1_2_100/generated_latent_z.npy.
551
+ validity: mean=100.00%,sd=0.00%, vals=[100.0]
552
+ novelty: mean=92.80%, sd=0.00%, vals=[92.8]
553
+ uniqueness: mean=100.00%, sd=0.00%, vals=[100.0]
554
+ abs_novelty: mean=92.80%, sd=0.00%, vals=[92.8]
555
+ abs_uniqueness: mean=100.00%, sd=0.00%, vals=[100.0]
556
+ Task random generation done! Time 130.43 seconds, Data: Sat Aug 27 14:08:49 2022
557
+ alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
558
+
559
  0%| | 0/100 [00:00<?, ?it/s]epoch: 0 loss: 2.3268121688960632
560
+
561
  1%| | 1/100 [00:00<00:11, 8.66it/s]epoch: 1 loss: 2.326814880145973
562
+ epoch: 2 loss: 2.326810168404533
563
+
564
  3%|▎ | 3/100 [00:00<00:10, 9.34it/s]epoch: 3 loss: 2.326829299006566
565
+ epoch: 4 loss: 2.3268200311784972
566
+
567
  5%|▌ | 5/100 [00:00<00:09, 9.93it/s]epoch: 5 loss: 2.326818356774175
568
+ epoch: 6 loss: 2.326811495671578
569
+
570
  7%|▋ | 7/100 [00:00<00:08, 10.38it/s]epoch: 7 loss: 2.3267975351180423
571
+ epoch: 8 loss: 2.326782665607353
572
+
573
  9%|▉ | 9/100 [00:00<00:08, 10.72it/s]epoch: 9 loss: 2.3267891249595043
574
+ epoch: 10 loss: 2.3267839328850375
575
+
576
  11%|█ | 11/100 [00:00<00:08, 10.98it/s]epoch: 11 loss: 2.326759649295722
577
+ epoch: 12 loss: 2.3267624569039596
578
+
579
  13%|█▎ | 13/100 [00:01<00:07, 11.16it/s]epoch: 13 loss: 2.326750326805482
580
+ epoch: 14 loss: 2.3267380081242117
581
+
582
  15%|█▌ | 15/100 [00:01<00:07, 11.30it/s]epoch: 15 loss: 2.3267170675097453
583
+ epoch: 16 loss: 2.3267267520394515
584
+
585
  17%|█▋ | 17/100 [00:01<00:07, 11.40it/s]epoch: 17 loss: 2.3267185087255995
586
+ epoch: 18 loss: 2.3267158036216893
587
+
588
  19%|█▉ | 19/100 [00:01<00:07, 11.47it/s]epoch: 19 loss: 2.3267155644969937
589
+ epoch: 20 loss: 2.3267101868322184
590
+
591
  21%|██ | 21/100 [00:01<00:06, 11.48it/s]epoch: 21 loss: 2.3267028970764034
592
+ epoch: 22 loss: 2.3267165039565425
593
+
594
  23%|██▎ | 23/100 [00:02<00:06, 11.52it/s]epoch: 23 loss: 2.3267018163973026
595
+ epoch: 24 loss: 2.3267067323677266
596
+
597
  25%|██▌ | 25/100 [00:02<00:06, 11.56it/s]epoch: 25 loss: 2.3267150284036857
598
+ epoch: 26 loss: 2.3267035017390842
599
+
600
  27%|██▋ | 27/100 [00:02<00:06, 11.58it/s]epoch: 27 loss: 2.3266921883846536
601
+ epoch: 28 loss: 2.326708654125733
602
+
603
  29%|██▉ | 29/100 [00:02<00:06, 11.59it/s]epoch: 29 loss: 2.3267052689782255
604
+ epoch: 30 loss: 2.326692525879067
605
+
606
  31%|███ | 31/100 [00:02<00:05, 11.61it/s]epoch: 31 loss: 2.326705101842097
607
+ epoch: 32 loss: 2.326699712981858
608
+
609
  33%|███▎ | 33/100 [00:02<00:05, 11.61it/s]epoch: 33 loss: 2.326715942342412
610
+ epoch: 34 loss: 2.326703651869084
611
+
612
  35%|███▌ | 35/100 [00:03<00:05, 11.62it/s]epoch: 35 loss: 2.326710321861599
613
+ epoch: 36 loss: 2.32670314437139
614
+
615
  37%|███▋ | 37/100 [00:03<00:05, 11.62it/s]epoch: 37 loss: 2.3267106824543773
616
+ epoch: 38 loss: 2.326714121922313
617
+
618
  39%|███▉ | 39/100 [00:03<00:05, 11.62it/s]epoch: 39 loss: 2.326694886433131
619
+ epoch: 40 loss: 2.3266952670445336
620
+
621
  41%|████ | 41/100 [00:03<00:05, 11.63it/s]epoch: 41 loss: 2.326690131580759
622
+ epoch: 42 loss: 2.3267132617804194
623
+
624
  43%|████▎ | 43/100 [00:03<00:04, 11.63it/s]epoch: 43 loss: 2.326697220453876
625
+ epoch: 44 loss: 2.3267042452938997
626
+
627
  45%|████▌ | 45/100 [00:03<00:04, 11.64it/s]epoch: 45 loss: 2.326705402410232
628
+ epoch: 46 loss: 2.326698726475054
629
+
630
  47%|████▋ | 47/100 [00:04<00:04, 11.64it/s]epoch: 47 loss: 2.3267103148388664
631
+ epoch: 48 loss: 2.32671408591806
632
+
633
  49%|████▉ | 49/100 [00:04<00:04, 11.65it/s]epoch: 49 loss: 2.3267114545596828
634
+ epoch: 50 loss: 2.3267037026895947
635
+
636
  51%|██���██ | 51/100 [00:04<00:04, 11.65it/s]epoch: 51 loss: 2.3266890892302277
637
+ epoch: 52 loss: 2.326717490791485
638
+
639
  53%|█████▎ | 53/100 [00:04<00:04, 11.65it/s]epoch: 53 loss: 2.3267054011830264
640
+ epoch: 54 loss: 2.326699219395007
641
+
642
  55%|█████▌ | 55/100 [00:04<00:03, 11.65it/s]epoch: 55 loss: 2.326718073272238
643
+ epoch: 56 loss: 2.326711240532748
644
+
645
  57%|█████▋ | 57/100 [00:04<00:03, 11.66it/s]epoch: 57 loss: 2.326710250802744
646
+ epoch: 58 loss: 2.326702438392246
647
+
648
  59%|█████▉ | 59/100 [00:05<00:03, 11.66it/s]epoch: 59 loss: 2.326704380170126
649
+ epoch: 60 loss: 2.3267044390058387
650
+
651
  61%|██████ | 61/100 [00:05<00:03, 11.66it/s]epoch: 61 loss: 2.3267046713373234
652
+ epoch: 62 loss: 2.326707228749431
653
+
654
  63%|██████▎ | 63/100 [00:05<00:03, 11.66it/s]epoch: 63 loss: 2.3267056329208775
655
+ epoch: 64 loss: 2.3267089525525635
656
+
657
  65%|██████▌ | 65/100 [00:05<00:03, 11.66it/s]epoch: 65 loss: 2.326714283874642
658
+ epoch: 66 loss: 2.3266997712243542
659
+
660
  67%|██████▋ | 67/100 [00:05<00:02, 11.66it/s]epoch: 67 loss: 2.3267037368810106
661
+ epoch: 68 loss: 2.326694159679409
662
+
663
  69%|██████▉ | 69/100 [00:05<00:02, 11.65it/s]epoch: 69 loss: 2.3267058073898124
664
+ epoch: 70 loss: 2.32670692966551
665
+
666
  71%|███████ | 71/100 [00:06<00:02, 11.66it/s]epoch: 71 loss: 2.3266997091551125
667
+ epoch: 72 loss: 2.3267075692687356
668
+
669
  73%|███████▎ | 73/100 [00:06<00:02, 11.65it/s]epoch: 73 loss: 2.3267049109429165
670
+ epoch: 74 loss: 2.326706338389611
671
+
672
  75%|███████▌ | 75/100 [00:06<00:02, 11.65it/s]epoch: 75 loss: 2.3267018335554814
673
+ epoch: 76 loss: 2.3267130906103257
674
+
675
  77%|███████▋ | 77/100 [00:06<00:01, 11.65it/s]epoch: 77 loss: 2.3267029069375713
676
+ epoch: 78 loss: 2.3267060412062497
677
+
678
  79%|███████▉ | 79/100 [00:06<00:01, 11.65it/s]epoch: 79 loss: 2.3266989027161142
679
+ epoch: 80 loss: 2.3267001236787435
680
+
681
  81%|████████ | 81/100 [00:06<00:01, 11.65it/s]epoch: 81 loss: 2.326702224058083
682
+ epoch: 82 loss: 2.326690527204322
683
+
684
  83%|████████▎ | 83/100 [00:07<00:01, 11.65it/s]epoch: 83 loss: 2.3267041185180215
685
+ epoch: 84 loss: 2.3267011745318067
686
+
687
  85%|████████▌ | 85/100 [00:07<00:01, 11.65it/s]epoch: 85 loss: 2.326698572419547
688
+ epoch: 86 loss: 2.3267043143430217
689
+
690
  87%|████████▋ | 87/100 [00:07<00:01, 11.65it/s]epoch: 87 loss: 2.3266948378306243
691
+ epoch: 88 loss: 2.326690234286173
692
+
693
  89%|████████▉ | 89/100 [00:07<00:00, 11.65it/s]epoch: 89 loss: 2.3267111884439027
694
+ epoch: 90 loss: 2.3267073777966463
695
+
696
  91%|█████████ | 91/100 [00:07<00:00, 11.65it/s]epoch: 91 loss: 2.326695462879457
697
+ epoch: 92 loss: 2.3266999448668457
698
+
699
  93%|█████████▎| 93/100 [00:08<00:00, 11.65it/s]epoch: 93 loss: 2.3267044672193844
700
+ epoch: 94 loss: 2.3266920945966234
701
+
702
  95%|█████████▌| 95/100 [00:08<00:00, 11.66it/s]epoch: 95 loss: 2.326704437479038
703
+ epoch: 96 loss: 2.326700745274655
704
+
705
  97%|█████████▋| 97/100 [00:08<00:00, 11.65it/s]epoch: 97 loss: 2.3267130495901904
706
+ epoch: 98 loss: 2.3267049613558584
707
+
708
  99%|█████████▉| 99/100 [00:08<00:00, 11.66it/s]epoch: 99 loss: 2.3267026660863386
709
+
710
+
711
+ direction basis list: torch.Size([10, 6156])
712
+ tensor([[-0.1327, 0.1447, -0.0774, ..., -0.0239, -0.1237, 0.1647],
713
+ [-0.1214, 0.0179, 0.0742, ..., 0.0780, 0.0612, -0.1936],
714
+ [ 0.0748, 0.0437, -0.0242, ..., -0.0274, -0.1075, -0.0559],
715
+ ...,
716
+ [ 0.0448, -0.0289, -0.0009, ..., -0.0889, -0.0435, 0.1790],
717
+ [ 0.1307, -0.0305, 0.0147, ..., -0.1789, -0.0765, -0.0521],
718
+ [-0.0807, 0.1082, -0.0703, ..., -0.2297, -0.0059, -0.0228]],
719
+ device='cuda:0')
720
+ sigma_diag (6156,)
721
+ valid direction index [0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
722
+ invalid count: 55
723
+ (2, 0) tanimoto direction-0 success ratio: 28.88888888888889
724
+ (2, 0.2) tanimoto direction-0 success ratio: 28.88888888888889
725
+ (3, 0) tanimoto direction-0 success ratio: 4.444444444444445
726
+ (3, 0.2) tanimoto direction-0 success ratio: 4.444444444444445
727
+ (4, 0) tanimoto direction-0 success ratio: 2.2222222222222223
728
+ (4, 0.2) tanimoto direction-0 success ratio: 2.2222222222222223
729
+ (5, 0) tanimoto direction-0 success ratio: 0.0
730
+ (5, 0.2) tanimoto direction-0 success ratio: 0.0
731
+ invalid count: 55
732
+ (2, 0) tanimoto direction-1 success ratio: 46.666666666666664
733
+ (2, 0.2) tanimoto direction-1 success ratio: 51.111111111111114
734
+ (3, 0) tanimoto direction-1 success ratio: 20.0
735
+ (3, 0.2) tanimoto direction-1 success ratio: 24.444444444444443
736
+ (4, 0) tanimoto direction-1 success ratio: 6.666666666666667
737
+ (4, 0.2) tanimoto direction-1 success ratio: 11.11111111111111
738
+ (5, 0) tanimoto direction-1 success ratio: 2.2222222222222223
739
+ (5, 0.2) tanimoto direction-1 success ratio: 6.666666666666667
740
+ invalid count: 55
741
+ (2, 0) tanimoto direction-2 success ratio: 71.11111111111111
742
+ (2, 0.2) tanimoto direction-2 success ratio: 80.0
743
+ (3, 0) tanimoto direction-2 success ratio: 40.0
744
+ (3, 0.2) tanimoto direction-2 success ratio: 48.888888888888886
745
+ (4, 0) tanimoto direction-2 success ratio: 13.333333333333334
746
+ (4, 0.2) tanimoto direction-2 success ratio: 22.22222222222222
747
+ (5, 0) tanimoto direction-2 success ratio: 2.2222222222222223
748
+ (5, 0.2) tanimoto direction-2 success ratio: 11.11111111111111
749
+ invalid count: 55
750
+ (2, 0) tanimoto direction-3 success ratio: 2.2222222222222223
751
+ (2, 0.2) tanimoto direction-3 success ratio: 2.2222222222222223
752
+ (3, 0) tanimoto direction-3 success ratio: 0.0
753
+ (3, 0.2) tanimoto direction-3 success ratio: 0.0
754
+ (4, 0) tanimoto direction-3 success ratio: 0.0
755
+ (4, 0.2) tanimoto direction-3 success ratio: 0.0
756
+ (5, 0) tanimoto direction-3 success ratio: 0.0
757
+ (5, 0.2) tanimoto direction-3 success ratio: 0.0
758
+ invalid count: 55
759
+ (2, 0) tanimoto direction-4 success ratio: 62.22222222222222
760
+ (2, 0.2) tanimoto direction-4 success ratio: 68.88888888888889
761
+ (3, 0) tanimoto direction-4 success ratio: 35.55555555555556
762
+ (3, 0.2) tanimoto direction-4 success ratio: 42.22222222222222
763
+ (4, 0) tanimoto direction-4 success ratio: 17.77777777777778
764
+ (4, 0.2) tanimoto direction-4 success ratio: 24.444444444444443
765
+ (5, 0) tanimoto direction-4 success ratio: 6.666666666666667
766
+ (5, 0.2) tanimoto direction-4 success ratio: 11.11111111111111
767
+ invalid count: 55
768
+ (2, 0) tanimoto direction-5 success ratio: 13.333333333333334
769
+ (2, 0.2) tanimoto direction-5 success ratio: 13.333333333333334
770
+ (3, 0) tanimoto direction-5 success ratio: 0.0
771
+ (3, 0.2) tanimoto direction-5 success ratio: 0.0
772
+ (4, 0) tanimoto direction-5 success ratio: 0.0
773
+ (4, 0.2) tanimoto direction-5 success ratio: 0.0
774
+ (5, 0) tanimoto direction-5 success ratio: 0.0
775
+ (5, 0.2) tanimoto direction-5 success ratio: 0.0
776
+ invalid count: 55
777
+ (2, 0) tanimoto direction-6 success ratio: 2.2222222222222223
778
+ (2, 0.2) tanimoto direction-6 success ratio: 2.2222222222222223
779
+ (3, 0) tanimoto direction-6 success ratio: 0.0
780
+ (3, 0.2) tanimoto direction-6 success ratio: 0.0
781
+ (4, 0) tanimoto direction-6 success ratio: 0.0
782
+ (4, 0.2) tanimoto direction-6 success ratio: 0.0
783
+ (5, 0) tanimoto direction-6 success ratio: 0.0
784
+ (5, 0.2) tanimoto direction-6 success ratio: 0.0
785
+ invalid count: 55
786
+ (2, 0) tanimoto direction-7 success ratio: 77.77777777777777
787
+ (2, 0.2) tanimoto direction-7 success ratio: 82.22222222222223
788
+ (3, 0) tanimoto direction-7 success ratio: 42.22222222222222
789
+ (3, 0.2) tanimoto direction-7 success ratio: 46.666666666666664
790
+ (4, 0) tanimoto direction-7 success ratio: 11.11111111111111
791
+ (4, 0.2) tanimoto direction-7 success ratio: 15.555555555555555
792
+ (5, 0) tanimoto direction-7 success ratio: 4.444444444444445
793
+ (5, 0.2) tanimoto direction-7 success ratio: 8.88888888888889
794
+ invalid count: 55
795
+ (2, 0) tanimoto direction-8 success ratio: 15.555555555555555
796
+ (2, 0.2) tanimoto direction-8 success ratio: 15.555555555555555
797
+ (3, 0) tanimoto direction-8 success ratio: 0.0
798
+ (3, 0.2) tanimoto direction-8 success ratio: 0.0
799
+ (4, 0) tanimoto direction-8 success ratio: 0.0
800
+ (4, 0.2) tanimoto direction-8 success ratio: 0.0
801
+ (5, 0) tanimoto direction-8 success ratio: 0.0
802
+ (5, 0.2) tanimoto direction-8 success ratio: 0.0
803
+ invalid count: 55
804
+ (2, 0) tanimoto direction-9 success ratio: 33.333333333333336
805
+ (2, 0.2) tanimoto direction-9 success ratio: 33.333333333333336
806
+ (3, 0) tanimoto direction-9 success ratio: 15.555555555555555
807
+ (3, 0.2) tanimoto direction-9 success ratio: 15.555555555555555
808
+ (4, 0) tanimoto direction-9 success ratio: 8.88888888888889
809
+ (4, 0.2) tanimoto direction-9 success ratio: 8.88888888888889
810
+ (5, 0) tanimoto direction-9 success ratio: 2.2222222222222223
811
+ (5, 0.2) tanimoto direction-9 success ratio: 2.2222222222222223
812
+ invalid count: 55
813
+ (2, 0) MolLogP direction-0 success ratio: 24.444444444444443
814
+ (2, 0.2) MolLogP direction-0 success ratio: 24.444444444444443
815
+ (3, 0) MolLogP direction-0 success ratio: 0.0
816
+ (3, 0.2) MolLogP direction-0 success ratio: 0.0
817
+ (4, 0) MolLogP direction-0 success ratio: 0.0
818
+ (4, 0.2) MolLogP direction-0 success ratio: 0.0
819
+ (5, 0) MolLogP direction-0 success ratio: 0.0
820
+ (5, 0.2) MolLogP direction-0 success ratio: 0.0
821
+ invalid count: 55
822
+ (2, 0) MolLogP direction-1 success ratio: 33.333333333333336
823
+ (2, 0.2) MolLogP direction-1 success ratio: 33.333333333333336
824
+ (3, 0) MolLogP direction-1 success ratio: 6.666666666666667
825
+ (3, 0.2) MolLogP direction-1 success ratio: 6.666666666666667
826
+ (4, 0) MolLogP direction-1 success ratio: 0.0
827
+ (4, 0.2) MolLogP direction-1 success ratio: 0.0
828
+ (5, 0) MolLogP direction-1 success ratio: 0.0
829
+ (5, 0.2) MolLogP direction-1 success ratio: 0.0
830
+ invalid count: 55
831
+ (2, 0) MolLogP direction-2 success ratio: 53.333333333333336
832
+ (2, 0.2) MolLogP direction-2 success ratio: 55.55555555555556
833
+ (3, 0) MolLogP direction-2 success ratio: 22.22222222222222
834
+ (3, 0.2) MolLogP direction-2 success ratio: 24.444444444444443
835
+ (4, 0) MolLogP direction-2 success ratio: 6.666666666666667
836
+ (4, 0.2) MolLogP direction-2 success ratio: 8.88888888888889
837
+ (5, 0) MolLogP direction-2 success ratio: 2.2222222222222223
838
+ (5, 0.2) MolLogP direction-2 success ratio: 4.444444444444445
839
+ invalid count: 55
840
+ (2, 0) MolLogP direction-3 success ratio: 2.2222222222222223
841
+ (2, 0.2) MolLogP direction-3 success ratio: 2.2222222222222223
842
+ (3, 0) MolLogP direction-3 success ratio: 0.0
843
+ (3, 0.2) MolLogP direction-3 success ratio: 0.0
844
+ (4, 0) MolLogP direction-3 success ratio: 0.0
845
+ (4, 0.2) MolLogP direction-3 success ratio: 0.0
846
+ (5, 0) MolLogP direction-3 success ratio: 0.0
847
+ (5, 0.2) MolLogP direction-3 success ratio: 0.0
848
+ invalid count: 55
849
+ (2, 0) MolLogP direction-4 success ratio: 33.333333333333336
850
+ (2, 0.2) MolLogP direction-4 success ratio: 40.0
851
+ (3, 0) MolLogP direction-4 success ratio: 6.666666666666667
852
+ (3, 0.2) MolLogP direction-4 success ratio: 13.333333333333334
853
+ (4, 0) MolLogP direction-4 success ratio: 2.2222222222222223
854
+ (4, 0.2) MolLogP direction-4 success ratio: 8.88888888888889
855
+ (5, 0) MolLogP direction-4 success ratio: 2.2222222222222223
856
+ (5, 0.2) MolLogP direction-4 success ratio: 8.88888888888889
857
+ invalid count: 55
858
+ (2, 0) MolLogP direction-5 success ratio: 13.333333333333334
859
+ (2, 0.2) MolLogP direction-5 success ratio: 13.333333333333334
860
+ (3, 0) MolLogP direction-5 success ratio: 0.0
861
+ (3, 0.2) MolLogP direction-5 success ratio: 0.0
862
+ (4, 0) MolLogP direction-5 success ratio: 0.0
863
+ (4, 0.2) MolLogP direction-5 success ratio: 0.0
864
+ (5, 0) MolLogP direction-5 success ratio: 0.0
865
+ (5, 0.2) MolLogP direction-5 success ratio: 0.0
866
+ invalid count: 55
867
+ (2, 0) MolLogP direction-6 success ratio: 2.2222222222222223
868
+ (2, 0.2) MolLogP direction-6 success ratio: 2.2222222222222223
869
+ (3, 0) MolLogP direction-6 success ratio: 0.0
870
+ (3, 0.2) MolLogP direction-6 success ratio: 0.0
871
+ (4, 0) MolLogP direction-6 success ratio: 0.0
872
+ (4, 0.2) MolLogP direction-6 success ratio: 0.0
873
+ (5, 0) MolLogP direction-6 success ratio: 0.0
874
+ (5, 0.2) MolLogP direction-6 success ratio: 0.0
875
+ invalid count: 55
876
+ (2, 0) MolLogP direction-7 success ratio: 55.55555555555556
877
+ (2, 0.2) MolLogP direction-7 success ratio: 62.22222222222222
878
+ (3, 0) MolLogP direction-7 success ratio: 20.0
879
+ (3, 0.2) MolLogP direction-7 success ratio: 26.666666666666668
880
+ (4, 0) MolLogP direction-7 success ratio: 2.2222222222222223
881
+ (4, 0.2) MolLogP direction-7 success ratio: 8.88888888888889
882
+ (5, 0) MolLogP direction-7 success ratio: 0.0
883
+ (5, 0.2) MolLogP direction-7 success ratio: 6.666666666666667
884
+ invalid count: 55
885
+ (2, 0) MolLogP direction-8 success ratio: 15.555555555555555
886
+ (2, 0.2) MolLogP direction-8 success ratio: 15.555555555555555
887
+ (3, 0) MolLogP direction-8 success ratio: 0.0
888
+ (3, 0.2) MolLogP direction-8 success ratio: 0.0
889
+ (4, 0) MolLogP direction-8 success ratio: 0.0
890
+ (4, 0.2) MolLogP direction-8 success ratio: 0.0
891
+ (5, 0) MolLogP direction-8 success ratio: 0.0
892
+ (5, 0.2) MolLogP direction-8 success ratio: 0.0
893
+ invalid count: 55
894
+ (2, 0) MolLogP direction-9 success ratio: 22.22222222222222
895
+ (2, 0.2) MolLogP direction-9 success ratio: 24.444444444444443
896
+ (3, 0) MolLogP direction-9 success ratio: 4.444444444444445
897
+ (3, 0.2) MolLogP direction-9 success ratio: 6.666666666666667
898
+ (4, 0) MolLogP direction-9 success ratio: 2.2222222222222223
899
+ (4, 0.2) MolLogP direction-9 success ratio: 4.444444444444445
900
+ (5, 0) MolLogP direction-9 success ratio: 0.0
901
+ (5, 0.2) MolLogP direction-9 success ratio: 2.2222222222222223
902
+ invalid count: 55
903
+ (2, 0) TPSA direction-0 success ratio: 26.666666666666668
904
+ (2, 0.2) TPSA direction-0 success ratio: 26.666666666666668
905
+ (3, 0) TPSA direction-0 success ratio: 2.2222222222222223
906
+ (3, 0.2) TPSA direction-0 success ratio: 2.2222222222222223
907
+ (4, 0) TPSA direction-0 success ratio: 0.0
908
+ (4, 0.2) TPSA direction-0 success ratio: 0.0
909
+ (5, 0) TPSA direction-0 success ratio: 0.0
910
+ (5, 0.2) TPSA direction-0 success ratio: 0.0
911
+ invalid count: 55
912
+ (2, 0) TPSA direction-1 success ratio: 33.333333333333336
913
+ (2, 0.2) TPSA direction-1 success ratio: 35.55555555555556
914
+ (3, 0) TPSA direction-1 success ratio: 6.666666666666667
915
+ (3, 0.2) TPSA direction-1 success ratio: 8.88888888888889
916
+ (4, 0) TPSA direction-1 success ratio: 2.2222222222222223
917
+ (4, 0.2) TPSA direction-1 success ratio: 4.444444444444445
918
+ (5, 0) TPSA direction-1 success ratio: 0.0
919
+ (5, 0.2) TPSA direction-1 success ratio: 2.2222222222222223
920
+ invalid count: 55
921
+ (2, 0) TPSA direction-2 success ratio: 53.333333333333336
922
+ (2, 0.2) TPSA direction-2 success ratio: 55.55555555555556
923
+ (3, 0) TPSA direction-2 success ratio: 22.22222222222222
924
+ (3, 0.2) TPSA direction-2 success ratio: 24.444444444444443
925
+ (4, 0) TPSA direction-2 success ratio: 8.88888888888889
926
+ (4, 0.2) TPSA direction-2 success ratio: 11.11111111111111
927
+ (5, 0) TPSA direction-2 success ratio: 2.2222222222222223
928
+ (5, 0.2) TPSA direction-2 success ratio: 4.444444444444445
929
+ invalid count: 55
930
+ (2, 0) TPSA direction-3 success ratio: 2.2222222222222223
931
+ (2, 0.2) TPSA direction-3 success ratio: 2.2222222222222223
932
+ (3, 0) TPSA direction-3 success ratio: 0.0
933
+ (3, 0.2) TPSA direction-3 success ratio: 0.0
934
+ (4, 0) TPSA direction-3 success ratio: 0.0
935
+ (4, 0.2) TPSA direction-3 success ratio: 0.0
936
+ (5, 0) TPSA direction-3 success ratio: 0.0
937
+ (5, 0.2) TPSA direction-3 success ratio: 0.0
938
+ invalid count: 55
939
+ (2, 0) TPSA direction-4 success ratio: 46.666666666666664
940
+ (2, 0.2) TPSA direction-4 success ratio: 51.111111111111114
941
+ (3, 0) TPSA direction-4 success ratio: 20.0
942
+ (3, 0.2) TPSA direction-4 success ratio: 24.444444444444443
943
+ (4, 0) TPSA direction-4 success ratio: 8.88888888888889
944
+ (4, 0.2) TPSA direction-4 success ratio: 13.333333333333334
945
+ (5, 0) TPSA direction-4 success ratio: 4.444444444444445
946
+ (5, 0.2) TPSA direction-4 success ratio: 8.88888888888889
947
+ invalid count: 55
948
+ (2, 0) TPSA direction-5 success ratio: 13.333333333333334
949
+ (2, 0.2) TPSA direction-5 success ratio: 13.333333333333334
950
+ (3, 0) TPSA direction-5 success ratio: 0.0
951
+ (3, 0.2) TPSA direction-5 success ratio: 0.0
952
+ (4, 0) TPSA direction-5 success ratio: 0.0
953
+ (4, 0.2) TPSA direction-5 success ratio: 0.0
954
+ (5, 0) TPSA direction-5 success ratio: 0.0
955
+ (5, 0.2) TPSA direction-5 success ratio: 0.0
956
+ invalid count: 55
957
+ (2, 0) TPSA direction-6 success ratio: 2.2222222222222223
958
+ (2, 0.2) TPSA direction-6 success ratio: 2.2222222222222223
959
+ (3, 0) TPSA direction-6 success ratio: 0.0
960
+ (3, 0.2) TPSA direction-6 success ratio: 0.0
961
+ (4, 0) TPSA direction-6 success ratio: 0.0
962
+ (4, 0.2) TPSA direction-6 success ratio: 0.0
963
+ (5, 0) TPSA direction-6 success ratio: 0.0
964
+ (5, 0.2) TPSA direction-6 success ratio: 0.0
965
+ invalid count: 55
966
+ (2, 0) TPSA direction-7 success ratio: 64.44444444444444
967
+ (2, 0.2) TPSA direction-7 success ratio: 64.44444444444444
968
+ (3, 0) TPSA direction-7 success ratio: 28.88888888888889
969
+ (3, 0.2) TPSA direction-7 success ratio: 28.88888888888889
970
+ (4, 0) TPSA direction-7 success ratio: 2.2222222222222223
971
+ (4, 0.2) TPSA direction-7 success ratio: 2.2222222222222223
972
+ (5, 0) TPSA direction-7 success ratio: 0.0
973
+ (5, 0.2) TPSA direction-7 success ratio: 0.0
974
+ invalid count: 55
975
+ (2, 0) TPSA direction-8 success ratio: 15.555555555555555
976
+ (2, 0.2) TPSA direction-8 success ratio: 15.555555555555555
977
+ (3, 0) TPSA direction-8 success ratio: 0.0
978
+ (3, 0.2) TPSA direction-8 success ratio: 0.0
979
+ (4, 0) TPSA direction-8 success ratio: 0.0
980
+ (4, 0.2) TPSA direction-8 success ratio: 0.0
981
+ (5, 0) TPSA direction-8 success ratio: 0.0
982
+ (5, 0.2) TPSA direction-8 success ratio: 0.0
983
+ invalid count: 55
984
+ (2, 0) TPSA direction-9 success ratio: 24.444444444444443
985
+ (2, 0.2) TPSA direction-9 success ratio: 24.444444444444443
986
+ (3, 0) TPSA direction-9 success ratio: 4.444444444444445
987
+ (3, 0.2) TPSA direction-9 success ratio: 4.444444444444445
988
+ (4, 0) TPSA direction-9 success ratio: 2.2222222222222223
989
+ (4, 0.2) TPSA direction-9 success ratio: 2.2222222222222223
990
+ (5, 0) TPSA direction-9 success ratio: 0.0
991
+ (5, 0.2) TPSA direction-9 success ratio: 0.0
992
+ invalid count: 55
993
+ (2, 0) HeavyAtomCount direction-0 success ratio: 28.88888888888889
994
+ (2, 0.2) HeavyAtomCount direction-0 success ratio: 28.88888888888889
995
+ (3, 0) HeavyAtomCount direction-0 success ratio: 4.444444444444445
996
+ (3, 0.2) HeavyAtomCount direction-0 success ratio: 4.444444444444445
997
+ (4, 0) HeavyAtomCount direction-0 success ratio: 2.2222222222222223
998
+ (4, 0.2) HeavyAtomCount direction-0 success ratio: 2.2222222222222223
999
+ (5, 0) HeavyAtomCount direction-0 success ratio: 0.0
1000
+ (5, 0.2) HeavyAtomCount direction-0 success ratio: 0.0
1001
+ invalid count: 55
1002
+ (2, 0) HeavyAtomCount direction-1 success ratio: 53.333333333333336
1003
+ (2, 0.2) HeavyAtomCount direction-1 success ratio: 53.333333333333336
1004
+ (3, 0) HeavyAtomCount direction-1 success ratio: 26.666666666666668
1005
+ (3, 0.2) HeavyAtomCount direction-1 success ratio: 26.666666666666668
1006
+ (4, 0) HeavyAtomCount direction-1 success ratio: 11.11111111111111
1007
+ (4, 0.2) HeavyAtomCount direction-1 success ratio: 11.11111111111111
1008
+ (5, 0) HeavyAtomCount direction-1 success ratio: 6.666666666666667
1009
+ (5, 0.2) HeavyAtomCount direction-1 success ratio: 6.666666666666667
1010
+ invalid count: 55
1011
+ (2, 0) HeavyAtomCount direction-2 success ratio: 84.44444444444444
1012
+ (2, 0.2) HeavyAtomCount direction-2 success ratio: 84.44444444444444
1013
+ (3, 0) HeavyAtomCount direction-2 success ratio: 53.333333333333336
1014
+ (3, 0.2) HeavyAtomCount direction-2 success ratio: 53.333333333333336
1015
+ (4, 0) HeavyAtomCount direction-2 success ratio: 26.666666666666668
1016
+ (4, 0.2) HeavyAtomCount direction-2 success ratio: 26.666666666666668
1017
+ (5, 0) HeavyAtomCount direction-2 success ratio: 13.333333333333334
1018
+ (5, 0.2) HeavyAtomCount direction-2 success ratio: 13.333333333333334
1019
+ invalid count: 55
1020
+ (2, 0) HeavyAtomCount direction-3 success ratio: 2.2222222222222223
1021
+ (2, 0.2) HeavyAtomCount direction-3 success ratio: 2.2222222222222223
1022
+ (3, 0) HeavyAtomCount direction-3 success ratio: 0.0
1023
+ (3, 0.2) HeavyAtomCount direction-3 success ratio: 0.0
1024
+ (4, 0) HeavyAtomCount direction-3 success ratio: 0.0
1025
+ (4, 0.2) HeavyAtomCount direction-3 success ratio: 0.0
1026
+ (5, 0) HeavyAtomCount direction-3 success ratio: 0.0
1027
+ (5, 0.2) HeavyAtomCount direction-3 success ratio: 0.0
1028
+ invalid count: 55
1029
+ (2, 0) HeavyAtomCount direction-4 success ratio: 77.77777777777777
1030
+ (2, 0.2) HeavyAtomCount direction-4 success ratio: 77.77777777777777
1031
+ (3, 0) HeavyAtomCount direction-4 success ratio: 51.111111111111114
1032
+ (3, 0.2) HeavyAtomCount direction-4 success ratio: 51.111111111111114
1033
+ (4, 0) HeavyAtomCount direction-4 success ratio: 28.88888888888889
1034
+ (4, 0.2) HeavyAtomCount direction-4 success ratio: 28.88888888888889
1035
+ (5, 0) HeavyAtomCount direction-4 success ratio: 13.333333333333334
1036
+ (5, 0.2) HeavyAtomCount direction-4 success ratio: 13.333333333333334
1037
+ invalid count: 55
1038
+ (2, 0) HeavyAtomCount direction-5 success ratio: 13.333333333333334
1039
+ (2, 0.2) HeavyAtomCount direction-5 success ratio: 13.333333333333334
1040
+ (3, 0) HeavyAtomCount direction-5 success ratio: 0.0
1041
+ (3, 0.2) HeavyAtomCount direction-5 success ratio: 0.0
1042
+ (4, 0) HeavyAtomCount direction-5 success ratio: 0.0
1043
+ (4, 0.2) HeavyAtomCount direction-5 success ratio: 0.0
1044
+ (5, 0) HeavyAtomCount direction-5 success ratio: 0.0
1045
+ (5, 0.2) HeavyAtomCount direction-5 success ratio: 0.0
1046
+ invalid count: 55
1047
+ (2, 0) HeavyAtomCount direction-6 success ratio: 2.2222222222222223
1048
+ (2, 0.2) HeavyAtomCount direction-6 success ratio: 2.2222222222222223
1049
+ (3, 0) HeavyAtomCount direction-6 success ratio: 0.0
1050
+ (3, 0.2) HeavyAtomCount direction-6 success ratio: 0.0
1051
+ (4, 0) HeavyAtomCount direction-6 success ratio: 0.0
1052
+ (4, 0.2) HeavyAtomCount direction-6 success ratio: 0.0
1053
+ (5, 0) HeavyAtomCount direction-6 success ratio: 0.0
1054
+ (5, 0.2) HeavyAtomCount direction-6 success ratio: 0.0
1055
+ invalid count: 55
1056
+ (2, 0) HeavyAtomCount direction-7 success ratio: 77.77777777777777
1057
+ (2, 0.2) HeavyAtomCount direction-7 success ratio: 80.0
1058
+ (3, 0) HeavyAtomCount direction-7 success ratio: 42.22222222222222
1059
+ (3, 0.2) HeavyAtomCount direction-7 success ratio: 44.44444444444444
1060
+ (4, 0) HeavyAtomCount direction-7 success ratio: 11.11111111111111
1061
+ (4, 0.2) HeavyAtomCount direction-7 success ratio: 13.333333333333334
1062
+ (5, 0) HeavyAtomCount direction-7 success ratio: 6.666666666666667
1063
+ (5, 0.2) HeavyAtomCount direction-7 success ratio: 8.88888888888889
1064
+ invalid count: 55
1065
+ (2, 0) HeavyAtomCount direction-8 success ratio: 15.555555555555555
1066
+ (2, 0.2) HeavyAtomCount direction-8 success ratio: 15.555555555555555
1067
+ (3, 0) HeavyAtomCount direction-8 success ratio: 0.0
1068
+ (3, 0.2) HeavyAtomCount direction-8 success ratio: 0.0
1069
+ (4, 0) HeavyAtomCount direction-8 success ratio: 0.0
1070
+ (4, 0.2) HeavyAtomCount direction-8 success ratio: 0.0
1071
+ (5, 0) HeavyAtomCount direction-8 success ratio: 0.0
1072
+ (5, 0.2) HeavyAtomCount direction-8 success ratio: 0.0
1073
+ invalid count: 55
1074
+ (2, 0) HeavyAtomCount direction-9 success ratio: 35.55555555555556
1075
+ (2, 0.2) HeavyAtomCount direction-9 success ratio: 35.55555555555556
1076
+ (3, 0) HeavyAtomCount direction-9 success ratio: 15.555555555555555
1077
+ (3, 0.2) HeavyAtomCount direction-9 success ratio: 15.555555555555555
1078
+ (4, 0) HeavyAtomCount direction-9 success ratio: 8.88888888888889
1079
+ (4, 0.2) HeavyAtomCount direction-9 success ratio: 8.88888888888889
1080
+ (5, 0) HeavyAtomCount direction-9 success ratio: 2.2222222222222223
1081
+ (5, 0.2) HeavyAtomCount direction-9 success ratio: 2.2222222222222223
1082
+ invalid count: 55
1083
+ (2, 0) MolWt direction-0 success ratio: 26.666666666666668
1084
+ (2, 0.2) MolWt direction-0 success ratio: 26.666666666666668
1085
+ (3, 0) MolWt direction-0 success ratio: 2.2222222222222223
1086
+ (3, 0.2) MolWt direction-0 success ratio: 2.2222222222222223
1087
+ (4, 0) MolWt direction-0 success ratio: 2.2222222222222223
1088
+ (4, 0.2) MolWt direction-0 success ratio: 2.2222222222222223
1089
+ (5, 0) MolWt direction-0 success ratio: 0.0
1090
+ (5, 0.2) MolWt direction-0 success ratio: 0.0
1091
+ invalid count: 55
1092
+ (2, 0) MolWt direction-1 success ratio: 31.11111111111111
1093
+ (2, 0.2) MolWt direction-1 success ratio: 33.333333333333336
1094
+ (3, 0) MolWt direction-1 success ratio: 4.444444444444445
1095
+ (3, 0.2) MolWt direction-1 success ratio: 6.666666666666667
1096
+ (4, 0) MolWt direction-1 success ratio: 2.2222222222222223
1097
+ (4, 0.2) MolWt direction-1 success ratio: 4.444444444444445
1098
+ (5, 0) MolWt direction-1 success ratio: 0.0
1099
+ (5, 0.2) MolWt direction-1 success ratio: 2.2222222222222223
1100
+ invalid count: 55
1101
+ (2, 0) MolWt direction-2 success ratio: 40.0
1102
+ (2, 0.2) MolWt direction-2 success ratio: 42.22222222222222
1103
+ (3, 0) MolWt direction-2 success ratio: 8.88888888888889
1104
+ (3, 0.2) MolWt direction-2 success ratio: 11.11111111111111
1105
+ (4, 0) MolWt direction-2 success ratio: 4.444444444444445
1106
+ (4, 0.2) MolWt direction-2 success ratio: 6.666666666666667
1107
+ (5, 0) MolWt direction-2 success ratio: 0.0
1108
+ (5, 0.2) MolWt direction-2 success ratio: 2.2222222222222223
1109
+ invalid count: 55
1110
+ (2, 0) MolWt direction-3 success ratio: 2.2222222222222223
1111
+ (2, 0.2) MolWt direction-3 success ratio: 2.2222222222222223
1112
+ (3, 0) MolWt direction-3 success ratio: 0.0
1113
+ (3, 0.2) MolWt direction-3 success ratio: 0.0
1114
+ (4, 0) MolWt direction-3 success ratio: 0.0
1115
+ (4, 0.2) MolWt direction-3 success ratio: 0.0
1116
+ (5, 0) MolWt direction-3 success ratio: 0.0
1117
+ (5, 0.2) MolWt direction-3 success ratio: 0.0
1118
+ invalid count: 55
1119
+ (2, 0) MolWt direction-4 success ratio: 33.333333333333336
1120
+ (2, 0.2) MolWt direction-4 success ratio: 42.22222222222222
1121
+ (3, 0) MolWt direction-4 success ratio: 6.666666666666667
1122
+ (3, 0.2) MolWt direction-4 success ratio: 15.555555555555555
1123
+ (4, 0) MolWt direction-4 success ratio: 2.2222222222222223
1124
+ (4, 0.2) MolWt direction-4 success ratio: 11.11111111111111
1125
+ (5, 0) MolWt direction-4 success ratio: 0.0
1126
+ (5, 0.2) MolWt direction-4 success ratio: 8.88888888888889
1127
+ invalid count: 55
1128
+ (2, 0) MolWt direction-5 success ratio: 13.333333333333334
1129
+ (2, 0.2) MolWt direction-5 success ratio: 13.333333333333334
1130
+ (3, 0) MolWt direction-5 success ratio: 0.0
1131
+ (3, 0.2) MolWt direction-5 success ratio: 0.0
1132
+ (4, 0) MolWt direction-5 success ratio: 0.0
1133
+ (4, 0.2) MolWt direction-5 success ratio: 0.0
1134
+ (5, 0) MolWt direction-5 success ratio: 0.0
1135
+ (5, 0.2) MolWt direction-5 success ratio: 0.0
1136
+ invalid count: 55
1137
+ (2, 0) MolWt direction-6 success ratio: 2.2222222222222223
1138
+ (2, 0.2) MolWt direction-6 success ratio: 2.2222222222222223
1139
+ (3, 0) MolWt direction-6 success ratio: 0.0
1140
+ (3, 0.2) MolWt direction-6 success ratio: 0.0
1141
+ (4, 0) MolWt direction-6 success ratio: 0.0
1142
+ (4, 0.2) MolWt direction-6 success ratio: 0.0
1143
+ (5, 0) MolWt direction-6 success ratio: 0.0
1144
+ (5, 0.2) MolWt direction-6 success ratio: 0.0
1145
+ invalid count: 55
1146
+ (2, 0) MolWt direction-7 success ratio: 55.55555555555556
1147
+ (2, 0.2) MolWt direction-7 success ratio: 60.0
1148
+ (3, 0) MolWt direction-7 success ratio: 20.0
1149
+ (3, 0.2) MolWt direction-7 success ratio: 24.444444444444443
1150
+ (4, 0) MolWt direction-7 success ratio: 0.0
1151
+ (4, 0.2) MolWt direction-7 success ratio: 4.444444444444445
1152
+ (5, 0) MolWt direction-7 success ratio: 0.0
1153
+ (5, 0.2) MolWt direction-7 success ratio: 4.444444444444445
1154
+ invalid count: 55
1155
+ (2, 0) MolWt direction-8 success ratio: 15.555555555555555
1156
+ (2, 0.2) MolWt direction-8 success ratio: 15.555555555555555
1157
+ (3, 0) MolWt direction-8 success ratio: 0.0
1158
+ (3, 0.2) MolWt direction-8 success ratio: 0.0
1159
+ (4, 0) MolWt direction-8 success ratio: 0.0
1160
+ (4, 0.2) MolWt direction-8 success ratio: 0.0
1161
+ (5, 0) MolWt direction-8 success ratio: 0.0
1162
+ (5, 0.2) MolWt direction-8 success ratio: 0.0
1163
+ invalid count: 55
1164
+ (2, 0) MolWt direction-9 success ratio: 24.444444444444443
1165
+ (2, 0.2) MolWt direction-9 success ratio: 26.666666666666668
1166
+ (3, 0) MolWt direction-9 success ratio: 6.666666666666667
1167
+ (3, 0.2) MolWt direction-9 success ratio: 8.88888888888889
1168
+ (4, 0) MolWt direction-9 success ratio: 0.0
1169
+ (4, 0.2) MolWt direction-9 success ratio: 2.2222222222222223
1170
+ (5, 0) MolWt direction-9 success ratio: 0.0
1171
+ (5, 0.2) MolWt direction-9 success ratio: 2.2222222222222223
1172
+ invalid count: 55
1173
+ (2, 0) qed direction-0 success ratio: 24.444444444444443
1174
+ (2, 0.2) qed direction-0 success ratio: 24.444444444444443
1175
+ (3, 0) qed direction-0 success ratio: 0.0
1176
+ (3, 0.2) qed direction-0 success ratio: 0.0
1177
+ (4, 0) qed direction-0 success ratio: 0.0
1178
+ (4, 0.2) qed direction-0 success ratio: 0.0
1179
+ (5, 0) qed direction-0 success ratio: 0.0
1180
+ (5, 0.2) qed direction-0 success ratio: 0.0
1181
+ invalid count: 55
1182
+ (2, 0) qed direction-1 success ratio: 28.88888888888889
1183
+ (2, 0.2) qed direction-1 success ratio: 28.88888888888889
1184
+ (3, 0) qed direction-1 success ratio: 2.2222222222222223
1185
+ (3, 0.2) qed direction-1 success ratio: 2.2222222222222223
1186
+ (4, 0) qed direction-1 success ratio: 0.0
1187
+ (4, 0.2) qed direction-1 success ratio: 0.0
1188
+ (5, 0) qed direction-1 success ratio: 0.0
1189
+ (5, 0.2) qed direction-1 success ratio: 0.0
1190
+ invalid count: 55
1191
+ (2, 0) qed direction-2 success ratio: 46.666666666666664
1192
+ (2, 0.2) qed direction-2 success ratio: 51.111111111111114
1193
+ (3, 0) qed direction-2 success ratio: 15.555555555555555
1194
+ (3, 0.2) qed direction-2 success ratio: 20.0
1195
+ (4, 0) qed direction-2 success ratio: 0.0
1196
+ (4, 0.2) qed direction-2 success ratio: 4.444444444444445
1197
+ (5, 0) qed direction-2 success ratio: 0.0
1198
+ (5, 0.2) qed direction-2 success ratio: 4.444444444444445
1199
+ invalid count: 55
1200
+ (2, 0) qed direction-3 success ratio: 2.2222222222222223
1201
+ (2, 0.2) qed direction-3 success ratio: 2.2222222222222223
1202
+ (3, 0) qed direction-3 success ratio: 0.0
1203
+ (3, 0.2) qed direction-3 success ratio: 0.0
1204
+ (4, 0) qed direction-3 success ratio: 0.0
1205
+ (4, 0.2) qed direction-3 success ratio: 0.0
1206
+ (5, 0) qed direction-3 success ratio: 0.0
1207
+ (5, 0.2) qed direction-3 success ratio: 0.0
1208
+ invalid count: 55
1209
+ (2, 0) qed direction-4 success ratio: 35.55555555555556
1210
+ (2, 0.2) qed direction-4 success ratio: 44.44444444444444
1211
+ (3, 0) qed direction-4 success ratio: 8.88888888888889
1212
+ (3, 0.2) qed direction-4 success ratio: 17.77777777777778
1213
+ (4, 0) qed direction-4 success ratio: 2.2222222222222223
1214
+ (4, 0.2) qed direction-4 success ratio: 11.11111111111111
1215
+ (5, 0) qed direction-4 success ratio: 0.0
1216
+ (5, 0.2) qed direction-4 success ratio: 8.88888888888889
1217
+ invalid count: 55
1218
+ (2, 0) qed direction-5 success ratio: 13.333333333333334
1219
+ (2, 0.2) qed direction-5 success ratio: 13.333333333333334
1220
+ (3, 0) qed direction-5 success ratio: 0.0
1221
+ (3, 0.2) qed direction-5 success ratio: 0.0
1222
+ (4, 0) qed direction-5 success ratio: 0.0
1223
+ (4, 0.2) qed direction-5 success ratio: 0.0
1224
+ (5, 0) qed direction-5 success ratio: 0.0
1225
+ (5, 0.2) qed direction-5 success ratio: 0.0
1226
+ invalid count: 55
1227
+ (2, 0) qed direction-6 success ratio: 2.2222222222222223
1228
+ (2, 0.2) qed direction-6 success ratio: 2.2222222222222223
1229
+ (3, 0) qed direction-6 success ratio: 0.0
1230
+ (3, 0.2) qed direction-6 success ratio: 0.0
1231
+ (4, 0) qed direction-6 success ratio: 0.0
1232
+ (4, 0.2) qed direction-6 success ratio: 0.0
1233
+ (5, 0) qed direction-6 success ratio: 0.0
1234
+ (5, 0.2) qed direction-6 success ratio: 0.0
1235
+ invalid count: 55
1236
+ (2, 0) qed direction-7 success ratio: 53.333333333333336
1237
+ (2, 0.2) qed direction-7 success ratio: 55.55555555555556
1238
+ (3, 0) qed direction-7 success ratio: 17.77777777777778
1239
+ (3, 0.2) qed direction-7 success ratio: 20.0
1240
+ (4, 0) qed direction-7 success ratio: 0.0
1241
+ (4, 0.2) qed direction-7 success ratio: 2.2222222222222223
1242
+ (5, 0) qed direction-7 success ratio: 0.0
1243
+ (5, 0.2) qed direction-7 success ratio: 2.2222222222222223
1244
+ invalid count: 55
1245
+ (2, 0) qed direction-8 success ratio: 15.555555555555555
1246
+ (2, 0.2) qed direction-8 success ratio: 15.555555555555555
1247
+ (3, 0) qed direction-8 success ratio: 0.0
1248
+ (3, 0.2) qed direction-8 success ratio: 0.0
1249
+ (4, 0) qed direction-8 success ratio: 0.0
1250
+ (4, 0.2) qed direction-8 success ratio: 0.0
1251
+ (5, 0) qed direction-8 success ratio: 0.0
1252
+ (5, 0.2) qed direction-8 success ratio: 0.0
1253
+ invalid count: 55
1254
+ (2, 0) qed direction-9 success ratio: 20.0
1255
+ (2, 0.2) qed direction-9 success ratio: 20.0
1256
+ (3, 0) qed direction-9 success ratio: 2.2222222222222223
1257
+ (3, 0.2) qed direction-9 success ratio: 2.2222222222222223
1258
+ (4, 0) qed direction-9 success ratio: 0.0
1259
+ (4, 0.2) qed direction-9 success ratio: 0.0
1260
+ (5, 0) qed direction-9 success ratio: 0.0
1261
+ (5, 0.2) qed direction-9 success ratio: 0.0
1262
+ defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0): 28.88888888888889, ('tanimoto', 0, 2, 0.2): 28.88888888888889, ('tanimoto', 0, 3, 0): 4.444444444444445, ('tanimoto', 0, 3, 0.2): 4.444444444444445, ('tanimoto', 0, 4, 0): 2.2222222222222223, ('tanimoto', 0, 4, 0.2): 2.2222222222222223, ('tanimoto', 0, 5, 0): 0.0, ('tanimoto', 0, 5, 0.2): 0.0, ('tanimoto', 1, 2, 0): 46.666666666666664, ('tanimoto', 1, 2, 0.2): 51.111111111111114, ('tanimoto', 1, 3, 0): 20.0, ('tanimoto', 1, 3, 0.2): 24.444444444444443, ('tanimoto', 1, 4, 0): 6.666666666666667, ('tanimoto', 1, 4, 0.2): 11.11111111111111, ('tanimoto', 1, 5, 0): 2.2222222222222223, ('tanimoto', 1, 5, 0.2): 6.666666666666667, ('tanimoto', 2, 2, 0): 71.11111111111111, ('tanimoto', 2, 2, 0.2): 80.0, ('tanimoto', 2, 3, 0): 40.0, ('tanimoto', 2, 3, 0.2): 48.888888888888886, ('tanimoto', 2, 4, 0): 13.333333333333334, ('tanimoto', 2, 4, 0.2): 22.22222222222222, ('tanimoto', 2, 5, 0.2): 11.11111111111111, ('tanimoto', 2, 5, 0): 2.2222222222222223, ('tanimoto', 3, 2, 0): 2.2222222222222223, ('tanimoto', 3, 2, 0.2): 2.2222222222222223, ('tanimoto', 3, 3, 0): 0.0, ('tanimoto', 3, 3, 0.2): 0.0, ('tanimoto', 3, 4, 0): 0.0, ('tanimoto', 3, 4, 0.2): 0.0, ('tanimoto', 3, 5, 0): 0.0, ('tanimoto', 3, 5, 0.2): 0.0, ('tanimoto', 4, 2, 0): 62.22222222222222, ('tanimoto', 4, 2, 0.2): 68.88888888888889, ('tanimoto', 4, 3, 0): 35.55555555555556, ('tanimoto', 4, 3, 0.2): 42.22222222222222, ('tanimoto', 4, 4, 0): 17.77777777777778, ('tanimoto', 4, 4, 0.2): 24.444444444444443, ('tanimoto', 4, 5, 0): 6.666666666666667, ('tanimoto', 4, 5, 0.2): 11.11111111111111, ('tanimoto', 5, 2, 0): 13.333333333333334, ('tanimoto', 5, 2, 0.2): 13.333333333333334, ('tanimoto', 5, 3, 0): 0.0, ('tanimoto', 5, 3, 0.2): 0.0, ('tanimoto', 5, 4, 0): 0.0, ('tanimoto', 5, 4, 0.2): 0.0, ('tanimoto', 5, 5, 0): 0.0, ('tanimoto', 5, 5, 0.2): 0.0, ('tanimoto', 6, 2, 0): 2.2222222222222223, ('tanimoto', 6, 2, 0.2): 2.2222222222222223, ('tanimoto', 6, 3, 0): 0.0, ('tanimoto', 6, 3, 0.2): 0.0, ('tanimoto', 6, 4, 0): 0.0, ('tanimoto', 6, 4, 0.2): 0.0, ('tanimoto', 6, 5, 0): 0.0, ('tanimoto', 6, 5, 0.2): 0.0, ('tanimoto', 7, 2, 0): 77.77777777777777, ('tanimoto', 7, 2, 0.2): 82.22222222222223, ('tanimoto', 7, 3, 0): 42.22222222222222, ('tanimoto', 7, 3, 0.2): 46.666666666666664, ('tanimoto', 7, 4, 0): 11.11111111111111, ('tanimoto', 7, 4, 0.2): 15.555555555555555, ('tanimoto', 7, 5, 0.2): 8.88888888888889, ('tanimoto', 7, 5, 0): 4.444444444444445, ('tanimoto', 8, 2, 0): 15.555555555555555, ('tanimoto', 8, 2, 0.2): 15.555555555555555, ('tanimoto', 8, 3, 0): 0.0, ('tanimoto', 8, 3, 0.2): 0.0, ('tanimoto', 8, 4, 0): 0.0, ('tanimoto', 8, 4, 0.2): 0.0, ('tanimoto', 8, 5, 0): 0.0, ('tanimoto', 8, 5, 0.2): 0.0, ('tanimoto', 9, 2, 0): 33.333333333333336, ('tanimoto', 9, 2, 0.2): 33.333333333333336, ('tanimoto', 9, 3, 0): 15.555555555555555, ('tanimoto', 9, 3, 0.2): 15.555555555555555, ('tanimoto', 9, 4, 0): 8.88888888888889, ('tanimoto', 9, 4, 0.2): 8.88888888888889, ('tanimoto', 9, 5, 0): 2.2222222222222223, ('tanimoto', 9, 5, 0.2): 2.2222222222222223, ('MolLogP', 0, 2, 0): 24.444444444444443, ('MolLogP', 0, 2, 0.2): 24.444444444444443, ('MolLogP', 0, 3, 0): 0.0, ('MolLogP', 0, 3, 0.2): 0.0, ('MolLogP', 0, 4, 0): 0.0, ('MolLogP', 0, 4, 0.2): 0.0, ('MolLogP', 0, 5, 0): 0.0, ('MolLogP', 0, 5, 0.2): 0.0, ('MolLogP', 1, 2, 0): 33.333333333333336, ('MolLogP', 1, 2, 0.2): 33.333333333333336, ('MolLogP', 1, 3, 0): 6.666666666666667, ('MolLogP', 1, 3, 0.2): 6.666666666666667, ('MolLogP', 1, 4, 0): 0.0, ('MolLogP', 1, 4, 0.2): 0.0, ('MolLogP', 1, 5, 0): 0.0, ('MolLogP', 1, 5, 0.2): 0.0, ('MolLogP', 2, 2, 0): 53.333333333333336, ('MolLogP', 2, 2, 0.2): 55.55555555555556, ('MolLogP', 2, 3, 0): 22.22222222222222, ('MolLogP', 2, 3, 0.2): 24.444444444444443, ('MolLogP', 2, 4, 0): 6.666666666666667, ('MolLogP', 2, 4, 0.2): 8.88888888888889, ('MolLogP', 2, 5, 0): 2.2222222222222223, ('MolLogP', 2, 5, 0.2): 4.444444444444445, ('MolLogP', 3, 2, 0): 2.2222222222222223, ('MolLogP', 3, 2, 0.2): 2.2222222222222223, ('MolLogP', 3, 3, 0): 0.0, ('MolLogP', 3, 3, 0.2): 0.0, ('MolLogP', 3, 4, 0): 0.0, ('MolLogP', 3, 4, 0.2): 0.0, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 3, 5, 0.2): 0.0, ('MolLogP', 4, 2, 0): 33.333333333333336, ('MolLogP', 4, 2, 0.2): 40.0, ('MolLogP', 4, 3, 0): 6.666666666666667, ('MolLogP', 4, 3, 0.2): 13.333333333333334, ('MolLogP', 4, 4, 0): 2.2222222222222223, ('MolLogP', 4, 4, 0.2): 8.88888888888889, ('MolLogP', 4, 5, 0): 2.2222222222222223, ('MolLogP', 4, 5, 0.2): 8.88888888888889, ('MolLogP', 5, 2, 0): 13.333333333333334, ('MolLogP', 5, 2, 0.2): 13.333333333333334, ('MolLogP', 5, 3, 0): 0.0, ('MolLogP', 5, 3, 0.2): 0.0, ('MolLogP', 5, 4, 0): 0.0, ('MolLogP', 5, 4, 0.2): 0.0, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 5, 5, 0.2): 0.0, ('MolLogP', 6, 2, 0): 2.2222222222222223, ('MolLogP', 6, 2, 0.2): 2.2222222222222223, ('MolLogP', 6, 3, 0): 0.0, ('MolLogP', 6, 3, 0.2): 0.0, ('MolLogP', 6, 4, 0): 0.0, ('MolLogP', 6, 4, 0.2): 0.0, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 6, 5, 0.2): 0.0, ('MolLogP', 7, 2, 0): 55.55555555555556, ('MolLogP', 7, 2, 0.2): 62.22222222222222, ('MolLogP', 7, 3, 0): 20.0, ('MolLogP', 7, 3, 0.2): 26.666666666666668, ('MolLogP', 7, 4, 0): 2.2222222222222223, ('MolLogP', 7, 4, 0.2): 8.88888888888889, ('MolLogP', 7, 5, 0.2): 6.666666666666667, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0): 15.555555555555555, ('MolLogP', 8, 2, 0.2): 15.555555555555555, ('MolLogP', 8, 3, 0): 0.0, ('MolLogP', 8, 3, 0.2): 0.0, ('MolLogP', 8, 4, 0): 0.0, ('MolLogP', 8, 4, 0.2): 0.0, ('MolLogP', 8, 5, 0): 0.0, ('MolLogP', 8, 5, 0.2): 0.0, ('MolLogP', 9, 2, 0): 22.22222222222222, ('MolLogP', 9, 2, 0.2): 24.444444444444443, ('MolLogP', 9, 3, 0): 4.444444444444445, ('MolLogP', 9, 3, 0.2): 6.666666666666667, ('MolLogP', 9, 4, 0.2): 4.444444444444445, ('MolLogP', 9, 5, 0.2): 2.2222222222222223, ('MolLogP', 9, 4, 0): 2.2222222222222223, ('MolLogP', 9, 5, 0): 0.0, ('TPSA', 0, 2, 0): 26.666666666666668, ('TPSA', 0, 2, 0.2): 26.666666666666668, ('TPSA', 0, 3, 0): 2.2222222222222223, ('TPSA', 0, 3, 0.2): 2.2222222222222223, ('TPSA', 0, 4, 0): 0.0, ('TPSA', 0, 4, 0.2): 0.0, ('TPSA', 0, 5, 0): 0.0, ('TPSA', 0, 5, 0.2): 0.0, ('TPSA', 1, 2, 0): 33.333333333333336, ('TPSA', 1, 2, 0.2): 35.55555555555556, ('TPSA', 1, 3, 0): 6.666666666666667, ('TPSA', 1, 3, 0.2): 8.88888888888889, ('TPSA', 1, 4, 0): 2.2222222222222223, ('TPSA', 1, 4, 0.2): 4.444444444444445, ('TPSA', 1, 5, 0.2): 2.2222222222222223, ('TPSA', 1, 5, 0): 0.0, ('TPSA', 2, 2, 0): 53.333333333333336, ('TPSA', 2, 2, 0.2): 55.55555555555556, ('TPSA', 2, 3, 0): 22.22222222222222, ('TPSA', 2, 3, 0.2): 24.444444444444443, ('TPSA', 2, 4, 0): 8.88888888888889, ('TPSA', 2, 4, 0.2): 11.11111111111111, ('TPSA', 2, 5, 0.2): 4.444444444444445, ('TPSA', 2, 5, 0): 2.2222222222222223, ('TPSA', 3, 2, 0): 2.2222222222222223, ('TPSA', 3, 2, 0.2): 2.2222222222222223, ('TPSA', 3, 3, 0): 0.0, ('TPSA', 3, 3, 0.2): 0.0, ('TPSA', 3, 4, 0): 0.0, ('TPSA', 3, 4, 0.2): 0.0, ('TPSA', 3, 5, 0): 0.0, ('TPSA', 3, 5, 0.2): 0.0, ('TPSA', 4, 2, 0): 46.666666666666664, ('TPSA', 4, 2, 0.2): 51.111111111111114, ('TPSA', 4, 3, 0): 20.0, ('TPSA', 4, 3, 0.2): 24.444444444444443, ('TPSA', 4, 4, 0): 8.88888888888889, ('TPSA', 4, 4, 0.2): 13.333333333333334, ('TPSA', 4, 5, 0): 4.444444444444445, ('TPSA', 4, 5, 0.2): 8.88888888888889, ('TPSA', 5, 2, 0): 13.333333333333334, ('TPSA', 5, 2, 0.2): 13.333333333333334, ('TPSA', 5, 3, 0): 0.0, ('TPSA', 5, 3, 0.2): 0.0, ('TPSA', 5, 4, 0): 0.0, ('TPSA', 5, 4, 0.2): 0.0, ('TPSA', 5, 5, 0): 0.0, ('TPSA', 5, 5, 0.2): 0.0, ('TPSA', 6, 2, 0): 2.2222222222222223, ('TPSA', 6, 2, 0.2): 2.2222222222222223, ('TPSA', 6, 3, 0): 0.0, ('TPSA', 6, 3, 0.2): 0.0, ('TPSA', 6, 4, 0): 0.0, ('TPSA', 6, 4, 0.2): 0.0, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 6, 5, 0.2): 0.0, ('TPSA', 7, 2, 0): 64.44444444444444, ('TPSA', 7, 2, 0.2): 64.44444444444444, ('TPSA', 7, 3, 0): 28.88888888888889, ('TPSA', 7, 3, 0.2): 28.88888888888889, ('TPSA', 7, 4, 0): 2.2222222222222223, ('TPSA', 7, 4, 0.2): 2.2222222222222223, ('TPSA', 7, 5, 0): 0.0, ('TPSA', 7, 5, 0.2): 0.0, ('TPSA', 8, 2, 0): 15.555555555555555, ('TPSA', 8, 2, 0.2): 15.555555555555555, ('TPSA', 8, 3, 0): 0.0, ('TPSA', 8, 3, 0.2): 0.0, ('TPSA', 8, 4, 0): 0.0, ('TPSA', 8, 4, 0.2): 0.0, ('TPSA', 8, 5, 0): 0.0, ('TPSA', 8, 5, 0.2): 0.0, ('TPSA', 9, 2, 0): 24.444444444444443, ('TPSA', 9, 2, 0.2): 24.444444444444443, ('TPSA', 9, 3, 0): 4.444444444444445, ('TPSA', 9, 3, 0.2): 4.444444444444445, ('TPSA', 9, 4, 0): 2.2222222222222223, ('TPSA', 9, 4, 0.2): 2.2222222222222223, ('TPSA', 9, 5, 0): 0.0, ('TPSA', 9, 5, 0.2): 0.0, ('HeavyAtomCount', 0, 2, 0): 28.88888888888889, ('HeavyAtomCount', 0, 2, 0.2): 28.88888888888889, ('HeavyAtomCount', 0, 3, 0): 4.444444444444445, ('HeavyAtomCount', 0, 3, 0.2): 4.444444444444445, ('HeavyAtomCount', 0, 4, 0): 2.2222222222222223, ('HeavyAtomCount', 0, 4, 0.2): 2.2222222222222223, ('HeavyAtomCount', 0, 5, 0): 0.0, ('HeavyAtomCount', 0, 5, 0.2): 0.0, ('HeavyAtomCount', 1, 2, 0): 53.333333333333336, ('HeavyAtomCount', 1, 2, 0.2): 53.333333333333336, ('HeavyAtomCount', 1, 3, 0): 26.666666666666668, ('HeavyAtomCount', 1, 3, 0.2): 26.666666666666668, ('HeavyAtomCount', 1, 4, 0): 11.11111111111111, ('HeavyAtomCount', 1, 4, 0.2): 11.11111111111111, ('HeavyAtomCount', 1, 5, 0): 6.666666666666667, ('HeavyAtomCount', 1, 5, 0.2): 6.666666666666667, ('HeavyAtomCount', 2, 2, 0): 84.44444444444444, ('HeavyAtomCount', 2, 2, 0.2): 84.44444444444444, ('HeavyAtomCount', 2, 3, 0): 53.333333333333336, ('HeavyAtomCount', 2, 3, 0.2): 53.333333333333336, ('HeavyAtomCount', 2, 4, 0): 26.666666666666668, ('HeavyAtomCount', 2, 4, 0.2): 26.666666666666668, ('HeavyAtomCount', 2, 5, 0): 13.333333333333334, ('HeavyAtomCount', 2, 5, 0.2): 13.333333333333334, ('HeavyAtomCount', 3, 2, 0): 2.2222222222222223, ('HeavyAtomCount', 3, 2, 0.2): 2.2222222222222223, ('HeavyAtomCount', 3, 3, 0): 0.0, ('HeavyAtomCount', 3, 3, 0.2): 0.0, ('HeavyAtomCount', 3, 4, 0): 0.0, ('HeavyAtomCount', 3, 4, 0.2): 0.0, ('HeavyAtomCount', 3, 5, 0): 0.0, ('HeavyAtomCount', 3, 5, 0.2): 0.0, ('HeavyAtomCount', 4, 2, 0): 77.77777777777777, ('HeavyAtomCount', 4, 2, 0.2): 77.77777777777777, ('HeavyAtomCount', 4, 3, 0): 51.111111111111114, ('HeavyAtomCount', 4, 3, 0.2): 51.111111111111114, ('HeavyAtomCount', 4, 4, 0): 28.88888888888889, ('HeavyAtomCount', 4, 4, 0.2): 28.88888888888889, ('HeavyAtomCount', 4, 5, 0): 13.333333333333334, ('HeavyAtomCount', 4, 5, 0.2): 13.333333333333334, ('HeavyAtomCount', 5, 2, 0): 13.333333333333334, ('HeavyAtomCount', 5, 2, 0.2): 13.333333333333334, ('HeavyAtomCount', 5, 3, 0): 0.0, ('HeavyAtomCount', 5, 3, 0.2): 0.0, ('HeavyAtomCount', 5, 4, 0): 0.0, ('HeavyAtomCount', 5, 4, 0.2): 0.0, ('HeavyAtomCount', 5, 5, 0): 0.0, ('HeavyAtomCount', 5, 5, 0.2): 0.0, ('HeavyAtomCount', 6, 2, 0): 2.2222222222222223, ('HeavyAtomCount', 6, 2, 0.2): 2.2222222222222223, ('HeavyAtomCount', 6, 3, 0): 0.0, ('HeavyAtomCount', 6, 3, 0.2): 0.0, ('HeavyAtomCount', 6, 4, 0): 0.0, ('HeavyAtomCount', 6, 4, 0.2): 0.0, ('HeavyAtomCount', 6, 5, 0): 0.0, ('HeavyAtomCount', 6, 5, 0.2): 0.0, ('HeavyAtomCount', 7, 2, 0): 77.77777777777777, ('HeavyAtomCount', 7, 2, 0.2): 80.0, ('HeavyAtomCount', 7, 3, 0): 42.22222222222222, ('HeavyAtomCount', 7, 3, 0.2): 44.44444444444444, ('HeavyAtomCount', 7, 4, 0): 11.11111111111111, ('HeavyAtomCount', 7, 4, 0.2): 13.333333333333334, ('HeavyAtomCount', 7, 5, 0): 6.666666666666667, ('HeavyAtomCount', 7, 5, 0.2): 8.88888888888889, ('HeavyAtomCount', 8, 2, 0): 15.555555555555555, ('HeavyAtomCount', 8, 2, 0.2): 15.555555555555555, ('HeavyAtomCount', 8, 3, 0): 0.0, ('HeavyAtomCount', 8, 3, 0.2): 0.0, ('HeavyAtomCount', 8, 4, 0): 0.0, ('HeavyAtomCount', 8, 4, 0.2): 0.0, ('HeavyAtomCount', 8, 5, 0): 0.0, ('HeavyAtomCount', 8, 5, 0.2): 0.0, ('HeavyAtomCount', 9, 2, 0): 35.55555555555556, ('HeavyAtomCount', 9, 2, 0.2): 35.55555555555556, ('HeavyAtomCount', 9, 3, 0): 15.555555555555555, ('HeavyAtomCount', 9, 3, 0.2): 15.555555555555555, ('HeavyAtomCount', 9, 4, 0): 8.88888888888889, ('HeavyAtomCount', 9, 4, 0.2): 8.88888888888889, ('HeavyAtomCount', 9, 5, 0): 2.2222222222222223, ('HeavyAtomCount', 9, 5, 0.2): 2.2222222222222223, ('MolWt', 0, 2, 0): 26.666666666666668, ('MolWt', 0, 2, 0.2): 26.666666666666668, ('MolWt', 0, 3, 0): 2.2222222222222223, ('MolWt', 0, 3, 0.2): 2.2222222222222223, ('MolWt', 0, 4, 0): 2.2222222222222223, ('MolWt', 0, 4, 0.2): 2.2222222222222223, ('MolWt', 0, 5, 0): 0.0, ('MolWt', 0, 5, 0.2): 0.0, ('MolWt', 1, 2, 0): 31.11111111111111, ('MolWt', 1, 2, 0.2): 33.333333333333336, ('MolWt', 1, 3, 0): 4.444444444444445, ('MolWt', 1, 3, 0.2): 6.666666666666667, ('MolWt', 1, 4, 0): 2.2222222222222223, ('MolWt', 1, 4, 0.2): 4.444444444444445, ('MolWt', 1, 5, 0.2): 2.2222222222222223, ('MolWt', 1, 5, 0): 0.0, ('MolWt', 2, 2, 0): 40.0, ('MolWt', 2, 2, 0.2): 42.22222222222222, ('MolWt', 2, 3, 0): 8.88888888888889, ('MolWt', 2, 3, 0.2): 11.11111111111111, ('MolWt', 2, 4, 0.2): 6.666666666666667, ('MolWt', 2, 5, 0.2): 2.2222222222222223, ('MolWt', 2, 4, 0): 4.444444444444445, ('MolWt', 2, 5, 0): 0.0, ('MolWt', 3, 2, 0): 2.2222222222222223, ('MolWt', 3, 2, 0.2): 2.2222222222222223, ('MolWt', 3, 3, 0): 0.0, ('MolWt', 3, 3, 0.2): 0.0, ('MolWt', 3, 4, 0): 0.0, ('MolWt', 3, 4, 0.2): 0.0, ('MolWt', 3, 5, 0): 0.0, ('MolWt', 3, 5, 0.2): 0.0, ('MolWt', 4, 2, 0): 33.333333333333336, ('MolWt', 4, 2, 0.2): 42.22222222222222, ('MolWt', 4, 3, 0): 6.666666666666667, ('MolWt', 4, 3, 0.2): 15.555555555555555, ('MolWt', 4, 4, 0.2): 11.11111111111111, ('MolWt', 4, 5, 0.2): 8.88888888888889, ('MolWt', 4, 4, 0): 2.2222222222222223, ('MolWt', 4, 5, 0): 0.0, ('MolWt', 5, 2, 0): 13.333333333333334, ('MolWt', 5, 2, 0.2): 13.333333333333334, ('MolWt', 5, 3, 0): 0.0, ('MolWt', 5, 3, 0.2): 0.0, ('MolWt', 5, 4, 0): 0.0, ('MolWt', 5, 4, 0.2): 0.0, ('MolWt', 5, 5, 0): 0.0, ('MolWt', 5, 5, 0.2): 0.0, ('MolWt', 6, 2, 0): 2.2222222222222223, ('MolWt', 6, 2, 0.2): 2.2222222222222223, ('MolWt', 6, 3, 0): 0.0, ('MolWt', 6, 3, 0.2): 0.0, ('MolWt', 6, 4, 0): 0.0, ('MolWt', 6, 4, 0.2): 0.0, ('MolWt', 6, 5, 0): 0.0, ('MolWt', 6, 5, 0.2): 0.0, ('MolWt', 7, 2, 0): 55.55555555555556, ('MolWt', 7, 2, 0.2): 60.0, ('MolWt', 7, 3, 0): 20.0, ('MolWt', 7, 3, 0.2): 24.444444444444443, ('MolWt', 7, 4, 0.2): 4.444444444444445, ('MolWt', 7, 5, 0.2): 4.444444444444445, ('MolWt', 7, 4, 0): 0.0, ('MolWt', 7, 5, 0): 0.0, ('MolWt', 8, 2, 0): 15.555555555555555, ('MolWt', 8, 2, 0.2): 15.555555555555555, ('MolWt', 8, 3, 0): 0.0, ('MolWt', 8, 3, 0.2): 0.0, ('MolWt', 8, 4, 0): 0.0, ('MolWt', 8, 4, 0.2): 0.0, ('MolWt', 8, 5, 0): 0.0, ('MolWt', 8, 5, 0.2): 0.0, ('MolWt', 9, 2, 0): 24.444444444444443, ('MolWt', 9, 2, 0.2): 26.666666666666668, ('MolWt', 9, 3, 0): 6.666666666666667, ('MolWt', 9, 3, 0.2): 8.88888888888889, ('MolWt', 9, 4, 0.2): 2.2222222222222223, ('MolWt', 9, 5, 0.2): 2.2222222222222223, ('MolWt', 9, 4, 0): 0.0, ('MolWt', 9, 5, 0): 0.0, ('qed', 0, 2, 0): 24.444444444444443, ('qed', 0, 2, 0.2): 24.444444444444443, ('qed', 0, 3, 0): 0.0, ('qed', 0, 3, 0.2): 0.0, ('qed', 0, 4, 0): 0.0, ('qed', 0, 4, 0.2): 0.0, ('qed', 0, 5, 0): 0.0, ('qed', 0, 5, 0.2): 0.0, ('qed', 1, 2, 0): 28.88888888888889, ('qed', 1, 2, 0.2): 28.88888888888889, ('qed', 1, 3, 0): 2.2222222222222223, ('qed', 1, 3, 0.2): 2.2222222222222223, ('qed', 1, 4, 0): 0.0, ('qed', 1, 4, 0.2): 0.0, ('qed', 1, 5, 0): 0.0, ('qed', 1, 5, 0.2): 0.0, ('qed', 2, 2, 0): 46.666666666666664, ('qed', 2, 2, 0.2): 51.111111111111114, ('qed', 2, 3, 0): 15.555555555555555, ('qed', 2, 3, 0.2): 20.0, ('qed', 2, 4, 0.2): 4.444444444444445, ('qed', 2, 5, 0.2): 4.444444444444445, ('qed', 2, 4, 0): 0.0, ('qed', 2, 5, 0): 0.0, ('qed', 3, 2, 0): 2.2222222222222223, ('qed', 3, 2, 0.2): 2.2222222222222223, ('qed', 3, 3, 0): 0.0, ('qed', 3, 3, 0.2): 0.0, ('qed', 3, 4, 0): 0.0, ('qed', 3, 4, 0.2): 0.0, ('qed', 3, 5, 0): 0.0, ('qed', 3, 5, 0.2): 0.0, ('qed', 4, 2, 0): 35.55555555555556, ('qed', 4, 2, 0.2): 44.44444444444444, ('qed', 4, 3, 0): 8.88888888888889, ('qed', 4, 3, 0.2): 17.77777777777778, ('qed', 4, 4, 0.2): 11.11111111111111, ('qed', 4, 5, 0.2): 8.88888888888889, ('qed', 4, 4, 0): 2.2222222222222223, ('qed', 4, 5, 0): 0.0, ('qed', 5, 2, 0): 13.333333333333334, ('qed', 5, 2, 0.2): 13.333333333333334, ('qed', 5, 3, 0): 0.0, ('qed', 5, 3, 0.2): 0.0, ('qed', 5, 4, 0): 0.0, ('qed', 5, 4, 0.2): 0.0, ('qed', 5, 5, 0): 0.0, ('qed', 5, 5, 0.2): 0.0, ('qed', 6, 2, 0): 2.2222222222222223, ('qed', 6, 2, 0.2): 2.2222222222222223, ('qed', 6, 3, 0): 0.0, ('qed', 6, 3, 0.2): 0.0, ('qed', 6, 4, 0): 0.0, ('qed', 6, 4, 0.2): 0.0, ('qed', 6, 5, 0): 0.0, ('qed', 6, 5, 0.2): 0.0, ('qed', 7, 2, 0): 53.333333333333336, ('qed', 7, 2, 0.2): 55.55555555555556, ('qed', 7, 3, 0): 17.77777777777778, ('qed', 7, 3, 0.2): 20.0, ('qed', 7, 4, 0.2): 2.2222222222222223, ('qed', 7, 5, 0.2): 2.2222222222222223, ('qed', 7, 4, 0): 0.0, ('qed', 7, 5, 0): 0.0, ('qed', 8, 2, 0): 15.555555555555555, ('qed', 8, 2, 0.2): 15.555555555555555, ('qed', 8, 3, 0): 0.0, ('qed', 8, 3, 0.2): 0.0, ('qed', 8, 4, 0): 0.0, ('qed', 8, 4, 0.2): 0.0, ('qed', 8, 5, 0): 0.0, ('qed', 8, 5, 0.2): 0.0, ('qed', 9, 2, 0): 20.0, ('qed', 9, 2, 0.2): 20.0, ('qed', 9, 3, 0): 2.2222222222222223, ('qed', 9, 3, 0.2): 2.2222222222222223, ('qed', 9, 4, 0): 0.0, ('qed', 9, 4, 0.2): 0.0, ('qed', 9, 5, 0): 0.0, ('qed', 9, 5, 0.2): 0.0})
1263
+ prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
1264
+ result 2 0.00 & 77.8 & 55.6 & 64.4 & 84.4 & 55.6 & 53.3\\
1265
+ result 2 0.20 & 82.2 & 62.2 & 64.4 & 84.4 & 60.0 & 55.6\\
1266
+ result 3 0.00 & 42.2 & 22.2 & 28.9 & 53.3 & 20.0 & 17.8\\
1267
+ result 3 0.20 & 48.9 & 26.7 & 28.9 & 53.3 & 24.4 & 20.0\\
1268
+ result 4 0.00 & 17.8 & 6.7 & 8.9 & 28.9 & 4.4 & 2.2\\
1269
+ result 4 0.20 & 24.4 & 8.9 & 13.3 & 28.9 & 11.1 & 11.1\\
1270
+ result 5 0.00 & 6.7 & 2.2 & 4.4 & 13.3 & 0.0 & 0.0\\
1271
+ result 5 0.20 & 11.1 & 8.9 & 8.9 & 13.3 & 8.9 & 8.9\\
1272
+ end
1273
+ Sat Aug 27 14:12:17 PDT 2022
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  77%|███████▋ | 77/100 [01:36<00:28, 1.26s/it]epoch: 77 loss: 1.1594154728737978
 
78
  78%|███████▊ | 78/100 [01:38<00:27, 1.26s/it]epoch: 78 loss: 1.1594154716948943
 
79
  79%|███████▉ | 79/100 [01:39<00:26, 1.26s/it]epoch: 79 loss: 1.1594154719684358
 
80
  80%|████████ | 80/100 [01:40<00:25, 1.26s/it]epoch: 80 loss: 1.1594154718559768
 
81
  81%|████████ | 81/100 [01:41<00:23, 1.26s/it]epoch: 81 loss: 1.1594154707029056
 
82
  82%|████████▏ | 82/100 [01:43<00:22, 1.26s/it]epoch: 82 loss: 1.159415470923137
 
83
  83%|████████▎ | 83/100 [01:44<00:21, 1.26s/it]epoch: 83 loss: 1.1594154705217246
 
84
  84%|████████▍ | 84/100 [01:45<00:20, 1.26s/it]epoch: 84 loss: 1.1594154698295807
 
85
  85%|████████▌ | 85/100 [01:46<00:18, 1.26s/it]epoch: 85 loss: 1.1594154695031667
 
86
  86%|████████▌ | 86/100 [01:48<00:17, 1.26s/it]epoch: 86 loss: 1.1594154693870813
 
87
  87%|████████▋ | 87/100 [01:49<00:16, 1.26s/it]epoch: 87 loss: 1.1594154685226643
 
88
  88%|████████▊ | 88/100 [01:50<00:15, 1.26s/it]epoch: 88 loss: 1.1594154683728306
 
89
  89%|████████▉ | 89/100 [01:51<00:13, 1.26s/it]epoch: 89 loss: 1.1594154681019018
 
90
  90%|█████████ | 90/100 [01:53<00:12, 1.26s/it]epoch: 90 loss: 1.159415467695033
 
91
  91%|█████████ | 91/100 [01:54<00:11, 1.26s/it]epoch: 91 loss: 1.1594154670178116
 
92
  92%|█████████▏| 92/100 [01:55<00:10, 1.26s/it]epoch: 92 loss: 1.1594154666359788
 
93
  93%|█████████▎| 93/100 [01:56<00:08, 1.26s/it]epoch: 93 loss: 1.1594154662848277
 
94
  94%|█████████▍| 94/100 [01:58<00:07, 1.26s/it]epoch: 94 loss: 1.1594154659188542
 
95
  95%|█████████▌| 95/100 [01:59<00:06, 1.26s/it]epoch: 95 loss: 1.1594154656908857
 
96
  96%|█████████▌| 96/100 [02:00<00:05, 1.26s/it]epoch: 96 loss: 1.1594154649227146
 
97
  97%|█████████▋| 97/100 [02:01<00:03, 1.26s/it]epoch: 97 loss: 1.1594154651170379
 
98
  98%|█████████▊| 98/100 [02:03<00:02, 1.26s/it]epoch: 98 loss: 1.1594154639265792
 
99
  99%|█████████▉| 99/100 [02:04<00:01, 1.26s/it]epoch: 99 loss: 1.1594154640058194
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ --model_dir ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask -snapshot model_snapshot_epoch_200 --gpu 0 --hyperparams-path moflow-params.json --batch-size 256 --data_name zinc250k --epochs 100 --num_manipulation 100 --num_sample 500 --num_direction 10 --embedding_function=Direction_Embedding_03 --contrastive_SSL=contrastive_SSL_01 --alpha_step_option=first_last --alpha_step_option_random_num=20 --SSL_noise_level=0.1 --alpha_01=1 --alpha_02=0 --alpha_03=0 --output_folder=results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100
2
+ Sat Aug 27 14:06:50 PDT 2022
3
+ start
4
+ Found local copy...
5
+ Found local copy...
6
+ Found local copy...
7
+ SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
8
+ probability=True)
9
+ RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
10
+ RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
11
+ args Namespace(SSL_noise_level=0.1, alpha=3.0, alpha_01=1.0, alpha_02=0.0, alpha_03=0.0, alpha_split_num=21, alpha_step_option='first_last', alpha_step_option_random_num=20, batch_size=256, codes_option='reconstruction', contrastive_SSL='contrastive_SSL_01', correct_validity=1, data_dir='./data', data_name='zinc250k', decay=0, embedding_function='Direction_Embedding_03', epochs=100, epsilon=0.2, gpu=0, hyperparams_path='moflow-params.json', lr=0.001, model_dir='./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask', n_experiments=1, normalize_codes=1, num_directions=10, num_manipulation=100, num_sample=500, output_folder='results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100', seed=123, snapshot_path='model_snapshot_epoch_200', temperature=1.0, verbose=0)
12
+ Start at Time: Sat Aug 27 14:07:13 2022
13
+ Loading model from ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/model_snapshot_epoch_200
14
+ Loading hyperparamaters from ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/moflow-params.json
15
+ manipulation_folder results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100
16
+ loading snapshot: ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/model_snapshot_epoch_200
17
+ Hyper-parameters:
18
+ -------------------- ------------------------------------------------------------------------------------------------
19
+ b_n_type 4
20
+ b_n_flow 10
21
+ b_n_block 1
22
+ b_n_squeeze 19
23
+ b_hidden_ch [512, 512]
24
+ b_affine True
25
+ b_conv_lu 2
26
+ a_n_node 38
27
+ a_n_type 10
28
+ a_hidden_gnn [256]
29
+ a_hidden_lin [512, 64]
30
+ a_n_flow 38
31
+ a_n_block 1
32
+ mask_row_size_list [1]
33
+ mask_row_stride_list [1]
34
+ a_affine True
35
+ path results/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/moflow-params.json
36
+ learn_dist 1
37
+ seed 1
38
+ noise_scale 0.6
39
+ -------------------- ------------------------------------------------------------------------------------------------
40
+ model.ln_var: 1.12
41
+ Device: cuda:0
42
+ loading train/valid split information from: ./data/valid_idx_zinc.json
43
+ Loading file ./data/zinc250k_relgcn_kekulized_ggnp.npz
44
+ Loading trained model and data done! Time 121.00 seconds
45
+ Generate latent with reconstruction.
46
+ valid molecules: 500/500
47
+ [0] COC(=O)C(CN1CC(=O)N(C)CC1=O)NC(C)=O
48
+ [1] CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(N)s2)CC1
49
+ [2] Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2C)cc1
50
+ [3] O=C(c1ccc2oc(=O)n(CC(=O)N3CCc4ccccc43)c2c1)N1CCCC1
51
+ [4] COCCN1C(=O)NC(=N)C12CCC(C)C(C)C2
52
+ [5] Cc1cc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)O)c2)no1
53
+ [6] CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)s1
54
+ [7] CC(CNC(=O)c1cnccn1)c1nc(-c2ccccc2)no1
55
+ [8] CC(NCc1ccccn1)c1ccc(Cl)cc1
56
+ [9] COCCn1c(S)nc2cc(C(=O)NCCN(C)C)ccc2c1=O
57
+ [10] CCCN(Cc1ccccc1)C(=O)NCc1ccccc1-n1ccnc1
58
+ [11] CCC(c1ccccc1)S(=O)Cc1cccc(F)c1
59
+ [12] O=C(CCc1ccco1)NC1CCCCCC1C(=O)O
60
+ [13] COc1cc(C)c(-n2cnc3ccccc32)cc1C
61
+ [14] OCC1CCN(Cc2cccc(OCc3ccccc3F)c2)C1
62
+ [15] COCCNCc1c[nH]nc1C1CCCC1
63
+ [16] CCCCOc1ccc(C(=O)N2CCN(C3=NN=C(c4ccccc4)CS3)CC2)cc1
64
+ [17] CC1(C)CCc2ccccc2C1NCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21
65
+ [18] Cc1ccc(OC(C)C(C)O)c(CNCC(C)C)n1
66
+ [19] CCn1c(SCC(=O)NC(C)C)nc2sc(-c3ccccc3)c(C)c2c1=O
67
+ [20] OC(c1cccc(Cl)c1F)C1CCOC2(CCSCC2)C1
68
+ [21] CCC(C#N)OC(=O)C1CCCC(NC(=O)OC(C)(C)C)C1
69
+ [22] C1=C(c2ccccc2)N=NC1C1NNC2SC(c3ccccc3)=NN21
70
+ [23] O=C(c1cc2ccccc2s1)N1CCN(c2ccncc2)CC1
71
+ [24] CC1N=C(CCNC(=O)CCC2=c3ccccc3=NC2)CS1
72
+ [25] COc1ccc(CNCc2ccc(C)cc2C)cc1OC
73
+ [26] O=C(NCCCN1CCCC(c2nccs2)C1)C(F)(F)F
74
+ [27] CCC(NC(=O)Nc1c(C)nn(CC)c1C)c1ccc(OC)cc1
75
+ [28] N#Cc1c(NC(=O)CSc2nccn2Cc2ccccc2)sc2c1CCC2
76
+ [29] CCc1nc(CNC2CC2)cs1
77
+ [30] COc1cc(OC)c(OC)cc1CN1CC(N)CC1C(=O)NC(C)C
78
+ [31] CC(CCCO)NCc1c(-c2ccccc2)nn(C)c1Cl
79
+ [32] Cc1cc2c(cc1C)OC(C(=O)N1CCCC(CCC(N)=O)C1)C2
80
+ [33] COc1ccc(OC)c(-c2csc(-c3ccccc3)n2)c1
81
+ [34] CN(Cc1nccn1C(F)F)C(=O)Nc1ccc2oc(C3CC3)nc2c1
82
+ [35] CCNC1(C#N)CCCC1CCOc1ccc(CO)cc1
83
+ [36] CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3ccccc3F)ccc2O1
84
+ [37] Cn1cc(-c2nn3c(-c4cccnc4)nnc3s2)cn1
85
+ [38] CCNC(=O)CN(CC)S(=O)(=O)c1cc2ccccc2o1
86
+ [39] CCOc1cc(C=C2SC(=S)N(CC)C2=O)cc(I)c1O
87
+ [40] O=[N+](O)c1cc([N+](=O)O)c2nonc2c1Nc1ccccc1
88
+ [41] CCc1ccc(-c2noc(CSCc3ccnn3C)n2)cc1
89
+ [42] CC(CO)CSc1nc2ccccc2cc1C(N)=NO
90
+ [43] Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1F
91
+ [44] O=C(CN1CCN(C(=O)N2CCOCC2)CC1)NCc1ccc(F)cc1
92
+ [45] COc1ccc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1
93
+ [46] Cc1nnc(SCC(=O)Nc2cccc(O)c2)o1
94
+ [47] CCOc1cc(CN2CCN(c3cncc(OC)n3)CC2)ccc1OC
95
+ [48] CC(C)OC(=O)C(C#N)=Cc1ccc(C(C)(C)C)cc1
96
+ [49] CCCNC(=O)NC(=O)COC(=O)CCC(=O)c1ccc(C)s1
97
+ [50] c1cnc(N2CCCC(CNCc3cnc4cnccn34)C2)nc1
98
+ [51] O=C(C(Cl)S(=O)(=O)c1ccccc1)N1CCOCC1
99
+ [52] CCCNC(=O)c1c(N=Cc2ccc(C(F)(F)F)cc2)cnn1C
100
+ [53] CC(NC(=O)CCNS(=O)(=O)c1ccc(F)cc1)c1cccc2ccccc12
101
+ [54] O=C(c1cnccn1)N1CC(C(=O)N(Cc2ccccc2)Cc2ccccc2)C1
102
+ [55] COc1ccc(N2CCC(NC(=O)NC(C)c3cn(C)nc3C)CC2)cc1
103
+ [56] COc1cccc(NC(=O)N2CCSC23C(=O)N(Cc2ccc(F)c(F)c2)c2ccccc23)c1
104
+ [57] Cc1ccc(NC(=O)CS(=O)(=O)Cc2cccc3ccccc23)c(C)c1
105
+ [58] COc1ccc(OC)c(C=NNC(=O)COc2ccc(C)cc2Br)c1
106
+ [59] OC1CCCCC1N1CCC(NC2CCCC2Cc2ccccc2)CC1
107
+ [60] COc1cc([N+](=O)O)ccc1-c1ccc(C=NNC(=O)c2ccccc2)o1
108
+ [61] CC(NC(=O)NC(c1cccc(C(F)(F)F)c1)C1CC1)c1nncn1C
109
+ [62] CC(=O)Nc1cccc(C(=O)NCCC(C)C)c1
110
+ [63] CN(Cc1nnc(C2CC2)n1C)C(=O)c1cccnc1OCC(F)F
111
+ [64] CC1CN(C(=O)c2ncccc2OCC(F)(F)F)CC(C)O1
112
+ [65] Cc1nc([N+](=O)O)cn1CCC(=O)OC(C)c1ccc(Cl)s1
113
+ [66] CCOc1ccc(CC(=O)NC(CC)c2c(C)nn(C)c2C)cc1
114
+ [67] CSCCNC(=O)CC1C(=O)NCCN1Cc1cccs1
115
+ [68] CC1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)C(C)C1
116
+ [69] COC(=O)C(C)(COc1ccccc1)NC(=O)c1cccc2[nH]ccc12
117
+ [70] O=C1CCCC1CCSc1n[nH]c(=O)n1C1CC1
118
+ [71] O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1
119
+ [72] CC1CCCC(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)C1C
120
+ [73] NC(=S)NN=CCc1nnnn1-c1ccccc1
121
+ [74] CC(NC(=O)CSc1nc(N)c2ccsc2n1)c1ccccc1
122
+ [75] COc1cccc(Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c1
123
+ [76] COC(CNC(=O)NCC(O)c1ccc(F)cc1)c1cccc(Cl)c1
124
+ [77] COc1ccc(-n2ccnc(SCc3cccc(F)c3)c2=O)cc1
125
+ [78] Cc1ccc([N+](=O)O)cc1NC(=O)C(C)Nc1cccc(NC(=O)C2CC2)c1
126
+ [79] Cc1ccc2c(CC(=O)OCC(=O)c3ccc4c(c3)OCO4)coc2c1
127
+ [80] COc1ccccc1C(C)NC(=O)CN1CCCSCC1
128
+ [81] CCCNC(=O)N(Cc1cccc(OC)c1)CC1CCCO1
129
+ [82] O=C(CC(c1ccccc1)c1ccccc1)NCc1ccccc1Cl
130
+ [83] O=C1CC(c2ccccc2F)SCCN1
131
+ [84] CC1(C)CCCC1Nc1cccc(Cl)c1C(N)=S
132
+ [85] N#CC(C(=O)CCc1ccco1)=C(O)Nc1ccccc1Br
133
+ [86] CC1CN(C(=O)c2cccc3cn[nH]c23)C(C)(C)CO1
134
+ [87] CC(NC1CCc2c(F)ccc(Br)c21)C1CCCO1
135
+ [88] CCNC(=O)C=Cc1cc2c(cc1OCC)CC(C)O2
136
+ [89] Cc1ccc(C)c(SCC(=O)NC2CCOCC2)c1
137
+ [90] CCS(=O)(=O)N(C)CC(=O)N1CCc2c([nH]c3ccccc23)C1
138
+ [91] CC(C)NC1(C#N)CCC(Oc2ccccc2F)C1
139
+ [92] CC(C)CCOC1CCN(C(=O)Nc2ccc3[nH]ccc3c2)C1
140
+ [93] Cc1c(C(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)c2ccccc2n1C
141
+ [94] CC(Nc1cnccc1N(C)C)c1ccoc1
142
+ [95] c1ccc(Cc2ccc(OCCN3CCOCC3)cc2)cc1
143
+ [96] Cc1c(NCC(C)(C)C)cccc1C(=O)NCCc1nnc2ccccn12
144
+ [97] CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)c1nc2ccccc2s1
145
+ [98] Cc1ccccc1C1=NOC(C2C=C(c3ccco3)N=N2)N1
146
+ [99] Cc1csc(C(C#N)=NOC(=O)C23CCC(C)(C(=O)O2)C3(C)C)n1
147
+ [100] Cc1ccc(-c2cnc(CCC(=O)Oc3ccccc3F)o2)cc1
148
+ [101] Cc1cc(C)c(NC(=O)CN(Cc2ccccc2F)C2CC2)c(C)c1
149
+ [102] Cc1cc(C)n(-c2ccc(C(=O)NCc3nnc4n3CCCC4)cc2)n1
150
+ [103] CN(CC(=O)Nc1ccc(Br)cc1Cl)CC(C)(C)CN
151
+ [104] O=C(NCCc1cccs1)NCCS(=O)c1ccccc1F
152
+ [105] CC(CCN)NC(=O)c1cc(C(F)(F)F)ccc1F
153
+ [106] CC(c1ccccc1)N(C)C(=O)CNc1c(F)cc(F)cc1F
154
+ [107] CCCNC(=O)CNC(=O)COc1ccc(Cl)cc1Cl
155
+ [108] Cc1cnc(C(C)NC(=O)CC(C)Cc2ccc(Cl)cc2)s1
156
+ [109] COc1ccccc1CCNC(=O)C1C2C=CC(CC2)C1C(=O)O
157
+ [110] COC(C)(C)CC(C)NC(=O)Nc1c(F)cccc1Br
158
+ [111] CNC1(C(=O)OC)CCCC1CCOC1CCC1
159
+ [112] CN(C)CCNC(=O)C1CCN(c2ccc(F)cc2[N+](=O)O)CC1
160
+ [113] Cc1cccc(OC(=O)Cc2ccon2)c1C
161
+ [114] CCCC1CN(C(=O)C2CCCN2C(=O)c2cccs2)CCO1
162
+ [115] CC1(C(=O)O)CCC(CBr)C1(C)C
163
+ [116] Cc1ccc(C)c(-c2cn3nc(C4CCCO4)sc3n2)c1
164
+ [117] CC(=O)c1ccccc1C(=O)Nc1ccc(OC2CCCCC2O)cc1
165
+ [118] CC12CCC(C(=O)C1=O)C2(C)CBr
166
+ [119] Cc1ccc(-c2noc3c(NCc4ccco4)nc(C)nc23)cc1
167
+ [120] CCC(C)NC(=O)C(N)Cc1ccccc1
168
+ [121] CC(C)(C)S(=O)CCNC(=O)NC1CCc2c(O)cccc21
169
+ [122] Cc1cc(C)c2nc(N(CCN3CCOCC3)C(=O)C3COc4ccccc4O3)sc2c1
170
+ [123] Cc1cc(NC(=O)C(C)Sc2nnc(-c3cccs3)n2C2CC2)no1
171
+ [124] CCOc1ccc(CN(C)C(=O)C2CC(=O)N(C)C2c2cccnc2)cc1
172
+ [125] COc1cc(C2=NC(=Cc3ccc(C)o3)C(=O)O2)ccc1OC(F)F
173
+ [126] CC(CCl)CS(=O)(=O)N1CCOC2CCCCC21
174
+ [127] Cc1cc(C)c2c(c1)N(C(=O)c1cccc(N3CCCNC3=O)c1)CCC2
175
+ [128] COC(=O)CC(c1ccccc1)c1cn(C)c2ccccc12
176
+ [129] CCn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc21
177
+ [130] COc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
178
+ [131] CC(CCO)CNC1CCOC2(CCC2)C1
179
+ [132] CCCn1c(CC(O)COCC)nc2ccccc21
180
+ [133] O=C(NNS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccc(COc2ccccc2)o1
181
+ [134] CCC(C)(NC(=O)NC1CCS(=O)(=O)C1)c1nc(C)cs1
182
+ [135] NCC1CCCCC1OCc1ccco1
183
+ [136] Cc1cc(C(=O)NC2CC(C)C2)c2cnn(C(C)C)c2n1
184
+ [137] N#Cc1cnn2cc(Br)cnc12
185
+ [138] CC(NC(=O)C1C=CC=NC1=S)c1ccccc1Br
186
+ [139] CCn1c(SC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1
187
+ [140] O=C(NCC1CCCCN1C(=O)c1cc(Cl)ccc1O)Nc1ccccc1
188
+ [141] Cc1ccccc1OC(=O)C(C)NC(=O)c1ccccc1
189
+ [142] NC(=O)c1cccc(NC(=O)c2cccs2)c1
190
+ [143] CCN(CC)c1ccc(C=C(C#N)c2ccccn2)cc1
191
+ [144] COc1cc(C2SC(C)C(=O)Nc3[nH]nc(C)c32)cc(OC)c1OC
192
+ [145] CCC1(C(=O)N2CCCC2CN)CCCC1
193
+ [146] Cc1ncoc1C(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
194
+ [147] Cc1cccc(C2(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)CCCC2)c1
195
+ [148] CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1ccc2c(c1)OCCO2
196
+ [149] O=C(NCC(O)c1ccco1)c1ccc(-n2cnc3ccccc32)cc1
197
+ [150] CC(Sc1nnc(SCc2ccc(C(C)C)cc2)s1)C(=O)N(C)C
198
+ [151] Cn1cccc1C(=O)NC(C)(C(=O)O)C(F)(F)F
199
+ [152] CN(C)CCN1C(=O)C2C3c4ccccc4C([N+](=O)O)(c4ccccc43)C2C1=O
200
+ [153] CS(=O)(=O)C1OC1c1ccc(Cl)cc1Cl
201
+ [154] Cc1ccc(S(C)(=O)=O)cc1NC(=O)N1CC(C)CC(C)C1
202
+ [155] CC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(C)C)C1
203
+ [156] CCc1ccc(C=c2sc(=C(C#N)C#N)n(-c3ccc(OC)cc3)c2=O)cc1
204
+ [157] CC(C)=CCCC(C)NC1CCN(C(C)c2ccncc2)CC1
205
+ [158] O=C(O)c1cc(F)ccc1N1CCCc2ccccc21
206
+ [159] CC1C(=O)N2CCCC2C(=O)N1C(C)c1ccccc1F
207
+ [160] CC(Oc1ccccc1)C(=O)NCC(c1ccccc1)N(C)C
208
+ [161] N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2NCc2ccco2)c1
209
+ [162] COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(Cl)c3)c2C1=O
210
+ [163] CCCC1CN(CC2CCCO2)c2ccccc2CN1
211
+ [164] COC(=O)C1CC(NC(=O)C2N=c3ccc(Cl)cc3=C2C)CN1C(C)C
212
+ [165] CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)Cc3cccc(C)c3)c2n1
213
+ [166] Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(SC(F)F)c1
214
+ [167] CCCCc1cc(NC(=O)c2ccc(SCC)nc2)[nH]n1
215
+ [168] O=C(Nc1cc(F)c(F)c(F)c1)C1CC(O)=Nc2c(-c3ccc(Cl)cc3)cnn21
216
+ [169] COc1cc(C2=NOC(C(=O)N3CCCC3)C2)cc(OC)c1OC
217
+ [170] CCc1cccc(CC)c1NC(=O)CS(=O)Cc1cc(C)no1
218
+ [171] Cc1ccc2nnc(C(=O)NCc3ccco3)nc2c1
219
+ [172] Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cccnc1
220
+ [173] O=C(c1cnc(C2CCCO2)s1)N1CCCC(N2CCCC2)CC1
221
+ [174] CCC(C)Oc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
222
+ [175] Cc1nccn1-c1ccc(CNC(=O)c2ccc(OCC(=O)N3C(C)CCCC3C)cc2)cc1F
223
+ [176] CCC(=O)Nc1ccc(Cl)c(NC(=O)NNc2ccc(F)cc2)c1
224
+ [177] CCc1cc(OC(=O)C2CCN(S(C)(=O)=O)CC2)ccc1Cl
225
+ [178] COCc1ccc(CNC(=O)CN2Cc3ccccc3N(C)CC2C)cc1
226
+ [179] CCOc1cccc(CN2CC(=O)NC3CCCCC32)c1OC(F)F
227
+ [180] COC(=O)c1c(NC(=O)C(C)[n+]2cc(Cl)n(C)c2)sc(C)c1C
228
+ [181] CCOC(=O)c1c(C(=O)c2ccsc2)cnn1C
229
+ [182] CC1(C(=O)Nc2ccc(Br)cn2)CC1(Cl)Cl
230
+ [183] CNC(c1ncc[nH]1)c1cc(Br)ccc1F
231
+ [184] Cc1nc(-c2cc3c(s2)CCN(CCc2ccncc2)C3)cs1
232
+ [185] COc1ccc(NC(=O)CNc2ccc(F)cc2)c(OC)c1
233
+ [186] CNc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1-c1nc(-c2ccccc2)no1
234
+ [187] CC(=NNC(=O)CNc1cccc2ccccc12)c1cccc([N+](=O)O)c1
235
+ [188] CSC1CCCC(NC(=O)c2cc(C#N)cs2)C1
236
+ [189] CN(C)C(=O)CCCC(=O)NCC1CCC(C)(C)c2ccccc21
237
+ [190] O=C(CCCSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccc(F)cc1
238
+ [191] CC1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1
239
+ [192] CCn1cc(S(=O)(=O)N(C)Cc2ccnn2CC)cn1
240
+ [193] Cc1ccc(N2C(=O)SC(=Cc3ccccc3C)C2=O)c(C)c1
241
+ [194] CCN(CC(=O)N(C)C)C(C)C(C)C(=O)OC
242
+ [195] COc1ccc(OC)c(-c2cc(C(=O)N3CCCSCC3CN3CCCCC3)n(C)n2)c1
243
+ [196] COc1cc(C)c(C(C)NC(=O)c2cccnc2N2CCCC2)cc1OC
244
+ [197] CNC1c2cc3c(cc2S(=O)(=O)C(C)C1C)CCC3
245
+ [198] CC(=O)c1ccc(NC(=O)N2CCC3(CC2)N=C(c2ccccc2)C(c2ccccc2)=N3)cc1
246
+ [199] CCONC(=O)C1CSCN1C(=O)c1ccc(C(C)(C)C)cc1
247
+ [200] CC(OC(=O)c1cc2cc(F)ccc2oc1=O)c1ccccc1N(C)C
248
+ [201] CCOc1ccc(NC(=O)CSCc2cc(O)n[nH]2)cc1
249
+ [202] CN(C(=O)CCCCN)C1CCC(C)(C)CC1
250
+ [203] CCS(=O)C1CCCCC1Nc1ccc(F)cc1C#N
251
+ [204] CNS(=O)(=O)Cc1cccc(CNC(=O)c2cc(F)ccc2O)c1
252
+ [205] Cc1csc2nc(CN3CCCC(CNC(N)=O)C3)cc(=O)n12
253
+ [206] O=C1CC(c2ccc(F)c(Br)c2)c2ccc3ccccc3c2N1
254
+ [207] Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(Cc1ccccc1F)C1CC1
255
+ [208] CCC(C)c1ccccc1OCC(C)(C)C(=O)O
256
+ [209] COc1cccc(CNC(=O)COc2ccc(Cl)cc2C=O)c1
257
+ [210] CCNC1CCN(c2cccc(F)c2)C(C)C1C
258
+ [211] CN(C)CC1CCC(C)(C)C1N
259
+ [212] C=CCn1c(=O)c2c(nc3n2C(C)C(C)=NN3CC(N)=O)n(C)c1=O
260
+ [213] COC(=O)c1cc(OCC(=O)Nc2ccc(OC)cc2)c2cc(C)ccc2n1
261
+ [214] CCOC(=O)CC(C)C1CCCN(C(=O)c2cccc(-c3ccoc3)c2)C1
262
+ [215] CCCCCN(CC1CSc2ccccc21)C(C)C
263
+ [216] CCCN(CCC)C(=O)c1ccc[nH]c1=O
264
+ [217] CCC1(CC)CNC(C)CN1Cc1nccs1
265
+ [218] CSc1ccc(C(C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1
266
+ [219] Cc1ccc(NC(=O)COc2ccc(F)cc2)cc1S(C)(=O)=O
267
+ [220] CC(C1CC1)N(C(=O)NCC(c1cccs1)N1CCCC1)C1CC1
268
+ [221] Cc1cn2cc(NC(=O)C3COc4ccc(F)cc4C3)ccc2n1
269
+ [222] CCNC(=O)Nc1cccc(NC(=O)CC=Cc2ccc(C)cc2)c1
270
+ [223] Cc1ccc(O)c(CNC2CCCCC2OC2CCCC2)n1
271
+ [224] c1ccc(C2CC(NCC3CN(C4CC4)CCO3)c3ccccc3O2)cc1
272
+ [225] CC(NCCC(=O)N1CCN(c2ccccn2)CC1)C(C)(C)C
273
+ [226] Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccc(Br)cc1
274
+ [227] CNC(CC(C)CC(C)(C)C)c1ccc(F)c(C)c1
275
+ [228] O=C(Nc1ccccc1Br)C(=O)NC1CC1C1CCCCC1
276
+ [229] Cc1csc(CN(CCCO)c2ccccc2)n1
277
+ [230] CSC1CCCCN(Cc2cc(O)ccc2[N+](=O)O)C1
278
+ [231] CCC(CSC)NC(=O)Nc1c(C)n[nH]c1C
279
+ [232] O=C1N=C(O)C(=Cc2c[nH]c3ccccc23)C(=O)N1C1CCCCC1
280
+ [233] CCC(=O)N1CCCC2CN(Cc3cc4ccccc4s3)CCC21
281
+ [234] CCC1CN(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c2ccccc2O1
282
+ [235] Cc1cc(NC(=O)NC2CCCC(C(F)(F)F)C2)ccc1N(C)C
283
+ [236] CN1CCCC(NC(=O)N2CCC(CC(=O)O)CC2)C1
284
+ [237] CC(C)(O)CCOc1ccc(N)cc1Cl
285
+ [238] CC(C)CS(=O)(=O)CC(=O)Nc1cccc(C(=O)NC2CC2)c1
286
+ [239] CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(O)CC1
287
+ [240] CCCc1c(C)nn(C(=O)C(C#N)=NNc2ccccc2[N+](=O)O)c1C
288
+ [241] O=C(CN1C(=O)SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)N1CCOCC1
289
+ [242] Cc1cccc(OCC(C)NC(=O)NCc2ncn(C)n2)c1
290
+ [243] CCn1ccnc(N2CCSC(C(C)C)C2)c1=O
291
+ [244] COc1ccccc1-n1cnnc1S(=O)Cc1csc(C)n1
292
+ [245] Cc1cc(N(C)Cc2cccs2)c(C(C)O)cc1F
293
+ [246] CN(C)c1cc(CNC(=O)CSC(C)(C)C)ccn1
294
+ [247] Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C1CCCN1C(=O)c1ccc(Cl)cc1
295
+ [248] CCOc1ccc2[nH]c(C3CC(O)C3)nc2n1
296
+ [249] Cc1nc(CN(C)CC2C(O)C(C)(C)OC2(C)C)cs1
297
+ [250] CCC(C)N1CCN(C(=O)CNC(C)(C)C)CC1
298
+ [251] CNC(=O)c1ccc(NC(=O)CC(C)CC(C)C)cc1
299
+ [252] CC(=O)N1CCN(Cc2cc(NC3CCOC3)ccn2)CC1
300
+ [253] CC(=O)c1ccc(C(=O)Nc2ccnn2C2CCCc3ccccc32)cc1
301
+ [254] Cc1noc(-c2ccnc(NCC(C)(O)CCC(C)C)c2)n1
302
+ [255] O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NCc1ccc2c(c1)OCO2
303
+ [256] CN1C(=O)C2(c3ccccc31)C(C(=O)NC1CCCCC1)CC1CCCN12
304
+ [257] CCOC(OCC)C(O)c1ccc(C)nc1
305
+ [258] CCCc1cc(=O)n2cc(C(=O)Nc3ccccc3)sc2n1
306
+ [259] COCCCNC(C(N)=O)c1ccccc1
307
+ [260] O=C(c1cccc([N+](=O)O)c1)C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2C=Cc3ccccc3N21
308
+ [261] Cc1ccn2nc(NC(C)CS(C)(=O)=O)nc2c1
309
+ [262] Cc1cccc(Nc2ncnc(Nc3nccs3)c2[N+](=O)O)n1
310
+ [263] Cn1cc(C(=O)C=Cc2ccc(COc3ccc(F)cc3Cl)o2)cn1
311
+ [264] C#CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
312
+ [265] COc1cc(C2Nc3ccc(S(N)(=O)=O)cc3C3C=CCC32)ccc1O
313
+ [266] CC1=C(CC(=O)NCCC2=c3ccccc3=NC2)C(C)N(C)N1
314
+ [267] O=C(O)CC1CC2CCC(C1)N2CCc1ccncc1
315
+ [268] CC1CN(CC2CCCO2)CCC1=O
316
+ [269] COc1cccc(CC(NC(C)C)c2ccc(F)cn2)c1
317
+ [270] CNC(=O)NC(=O)C(C)SC(=S)N1CCCC1
318
+ [271] COc1ccccc1CNC(=O)Nc1ccc(OC)c(OC)c1
319
+ [272] CC(NC(=O)NCc1ccnc(OC(C)(C)C)c1)c1nc(C(C)(C)C)no1
320
+ [273] O=C(NCC1CC1c1ccccc1)C1(O)Cc2ccccc2C1
321
+ [274] O=C(CN1CCCCC1CO)c1ccco1
322
+ [275] Cc1nc(NC(=O)Cc2ccsc2)sc1C
323
+ [276] Cc1cc(C)c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1
324
+ [277] Cc1c(C(=O)N(C)Cc2ccc(F)cc2)[nH]c2c1C(=O)CCC2
325
+ [278] CC(CC(=O)NCC(c1ccccc1Cl)N1CCOCC1)c1ccccc1
326
+ [279] O=C(O)c1nnn(Cc2ccccc2Cl)c1-c1ccc(Cl)cc1
327
+ [280] Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1
328
+ [281] CCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(F)cc2Cl)cc1
329
+ [282] CN(C)C(=O)Sc1ccc(NC(=O)CC(O)c2ccccc2)cc1
330
+ [283] O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c([N+](=O)O)c1
331
+ [284] O=C1CCCN1C1CCCN(S(=O)(=O)CCC2CC2)C1
332
+ [285] Cc1nc(NC(=O)C2OCC(=O)N(C)C2c2ccccc2)sc1C
333
+ [286] COc1ccc(F)c(-c2nc(COc3ccccc3C(N)=O)c(C)o2)c1
334
+ [287] COc1ccc2cc(C(C)N3CCN(C(=O)c4ccco4)CC3)ccc2c1
335
+ [288] CCC(CSC)NC(=O)NCCc1ccccc1C
336
+ [289] CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)cc1
337
+ [290] CN(C)c1ncc(-c2ccccc2)c(C2CCCN2S(=O)(=O)c2cn(C)cn2)n1
338
+ [291] c1ccc2c(c1)CC2CNc1ccc2nnc(C3CC3)n2n1
339
+ [292] CNc1cccc(CSc2nnnn2C2CC2)n1
340
+ [293] Cn1ncnc1NC(=O)NCCOc1ccc(C(F)(F)F)cc1
341
+ [294] Cc1cccc(OCC(C)NC(=O)CNC(=O)c2ccoc2C)c1
342
+ [295] CCC(=O)CC1CCC(C)C(C)C1
343
+ [296] CC(Cn1cc(Br)cn1)C(=O)Nc1cc(-c2ccccc2)n[nH]1
344
+ [297] CNC(=O)NCC(=O)N1CCCCC1CCOC(C)C
345
+ [298] Cc1cc(C(=O)N2CCC(CNC(=O)c3ccc(C(F)(F)F)cc3)CC2)no1
346
+ [299] CCC(OC(=O)C1CC(C)OC(C)C1)c1ccc(F)cc1
347
+ [300] CCc1nc(C(=O)N2CC(C)CCC2C)n[nH]1
348
+ [301] CC(N)C1CCCN(c2ccc(C(=O)N(C)C)nn2)C1
349
+ [302] Cc1cc(NC(=O)CNc2ccc(C(=O)N(C)C)c(C)c2)n(C(C)(C)C)n1
350
+ [303] C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc2ccccn12
351
+ [304] O=C(CCCSc1nc2ccccc2[nH]1)Nc1cccc2cccnc12
352
+ [305] O=C(NC1CCCC1)C1CCCNC1
353
+ [306] CC(C(=O)NCCOc1cccc(F)c1)n1cccn1
354
+ [307] C(#CCN1CCCC1)C=C(c1ccccc1)c1ccccc1
355
+ [308] COCC(C)CNc1ncnc(OC(C)C)c1N
356
+ [309] C1=CC2C=C(c3ccccc3)C3C=CC1C23
357
+ [310] O=C(CCc1ccc(F)cc1)Nc1cnn(CC2CC2)c1
358
+ [311] CCC(=O)NCC(=O)Nc1cc(C(F)(F)F)ccc1O
359
+ [312] O=C(NCC1(N2CCOCC2)CCCCC1)N(Cc1cccs1)C1CC1
360
+ [313] COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(CN2CCOCC2)cs1
361
+ [314] CC(C)(C)n1ncc2c(=O)[nH]c(N3CCCN(C4CCOCC4)CC3)nc21
362
+ [315] Cc1cc(SCc2nccn2C(F)F)ccc1N
363
+ [316] COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc(Br)c(F)c1
364
+ [317] NC(=O)c1ccccc1C=Cc1ccccc1
365
+ [318] O=c1c(=Cc2cc(Cl)ccc2O)sc2nc3ccccc3n12
366
+ [319] COc1ccc(NC(C)C(=O)Nc2ccc([N+](=O)O)cc2)c(OC)c1
367
+ [320] COc1ccc(-n2cnc3c(C)nc(Nc4cccc(C)c4)nc32)cc1
368
+ [321] CCN(C)c1cccc(NC(=O)NC(CO)c2ccc(Cl)c(F)c2)c1
369
+ [322] CC(C)N(C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O)c1ccccc1
370
+ [323] CNC1(C#N)CCCC(N(C)C2CCN(C)CC2)C1
371
+ [324] CC(NC(=O)C=Cc1ccccc1[N+](=O)O)c1ccc(F)c(F)c1
372
+ [325] C=CCOc1ccccc1NC(=O)c1cccc(N2CCCC2=O)c1
373
+ [326] CC(NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
374
+ [327] Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(C)C)cc4)no3)cnc21
375
+ [328] CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCCC2CCCC21
376
+ [329] Cc1cccc(CN(C)c2ncc(CNC(C)C)s2)n1
377
+ [330] CC(C=NNC(=O)c1c[nH]c2ccccc12)c1ccccc1
378
+ [331] COc1ccc(CN(CN2C(=O)CC2c2ccccc2)C2CC2)cc1
379
+ [332] CCc1cccc(C)c1NC(=O)C(C)ON=C(N)c1cccs1
380
+ [333] CNC1(C(=O)O)CCC(Oc2cc(C(C)C)ccc2C)C1
381
+ [334] COc1ccc(Cl)cc1NC(=O)CN1CCN(c2ccccc2F)C1=O
382
+ [335] Cc1oc2nc[nH]c(=O)c2c1C(=O)NC1CCCc2ccc(F)cc21
383
+ [336] CC12CC3CC(C)(C1)CC(Nc1nc(Cl)nc(Cl)n1)(C3)C2
384
+ [337] CC1CN(C(=O)CCc2cc(Cl)cs2)C(C)(C)CO1
385
+ [338] CCCC(C)C(=O)NCc1c(O)ccc2c1CCCC2
386
+ [339] CN(CC(=O)N1CCC(O)CC1)C(=O)c1c(Cl)cccc1Cl
387
+ [340] CCN(CCC#N)C(=O)Nc1ccccc1SC1CCCC1
388
+ [341] CNCc1csc(-c2ccc(OC)cc2)n1
389
+ [342] Cc1noc(C=Cc2ccc(S(=O)(=O)Nc3cccc(C#N)c3)s2)c1NC(=O)C1CC1
390
+ [343] Cc1cc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2C)c(C)s1
391
+ [344] CCN(C)c1ccc(C(=O)OCc2nnc(-c3cccc(C)c3)o2)cc1
392
+ [345] CSc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)s1
393
+ [346] COC(=O)c1cc(CNC(=O)C2CC2C)oc1C
394
+ [347] N#CC(NC(=O)CNc1cccc(F)c1)c1ccc(F)cc1F
395
+ [348] CC(N)C(=O)N(CC1CCN(Cc2ccccc2)C1)C(C)C
396
+ [349] Cc1nc2cc(C3CCCCN3C(=O)C3CCOC3)nn2c(O)c1C
397
+ [350] O=C(OCc1ccc([N+](=O)O)cc1)c1cccc(-n2cnnn2)c1
398
+ [351] CC(=O)Nc1ccc(NCc2c(C)nn(C)c2Oc2cccnc2)cc1
399
+ [352] COc1ccc(CS(=O)C(C)C(=O)N(C)c2ccccc2)c(Cl)c1
400
+ [353] Cc1ccc(SCCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1
401
+ [354] CC(CCCO)NC(=O)NC(C)c1nc(-c2cccc(F)c2)no1
402
+ [355] CC1=NC2=C(C(=O)CCC2)C(c2ccc3c(c2)OCO3)C1C(=O)OCC1CCCO1
403
+ [356] COc1ccccc1N1CCN(C2CCCN(C(=O)NCc3ccccc3)C2)CC1
404
+ [357] CCNCc1cc2c(cc1OCc1cncn1C)OCO2
405
+ [358] O=C(NCCc1ccccc1F)NC1CCc2ccccc21
406
+ [359] Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccc(Cl)cc2)CC3)no1
407
+ [360] CCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1C)N2
408
+ [361] CCC(Sc1nnc2cc(C)nc(C)n12)C(=O)c1ccccc1
409
+ [362] CC(=O)NC(CCC(=O)O)Cc1nc(C)ccc1O
410
+ [363] O=C(C1COc2ccccc2O1)N1CCC(CCOCc2ccc(F)cc2)CC1
411
+ [364] CC(=O)CC1CCCCCN1C(=O)CC(C)(C)C
412
+ [365] COCCn1ccnc1C1CCN(C(=O)C(C)n2cncn2)CC1
413
+ [366] Cc1ccc(C=NNc2ncnc3sccc23)cc1
414
+ [367] CCC(C)NC(=O)Nc1ccc(-c2noc(-c3cccc(C)c3)n2)cc1
415
+ [368] CC(NC(=O)CCCn1ccnn1)C(O)c1ccc(Br)cc1
416
+ [369] CCC(C)C(NC(N)=O)C(=O)Nc1ccc(N(C)C)nc1
417
+ [370] CCOc1ncnc2sc3c(c12)CCCC3
418
+ [371] Cc1nn(-c2ccc(F)cc2F)c(C)c1CN(C)C(C)CS(C)(=O)=O
419
+ [372] O=C(C1Cc2nc[nH]c2CN1)N1CCCN2CCCC2C1
420
+ [373] Cc1nn(CC(=O)N2CCCCCCC2)c(=O)c2ccccc12
421
+ [374] CCC(CC)c1nnc(NC(=O)CN(C)C(=O)c2ccc(Br)s2)s1
422
+ [375] CCC(N)Cc1ncc(-c2ccc(Cl)cc2)cn1
423
+ [376] C=CCOc1cccc(C=NNC(=O)c2c(C)nc3ccccn23)c1
424
+ [377] CNC(c1cc(C)ccc1F)C1CN2CCCC2CO1
425
+ [378] CCN(Cc1cccc(NS(=O)(=O)c2cc(F)ccc2C)c1)C(C)=O
426
+ [379] O=Cc1ccc(OCC2CCOC2)cn1
427
+ [380] CC1CCN(C2=NCCN2C(=O)c2ccc(C(F)(F)F)cc2)CC1
428
+ [381] CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=NS(=O)(=O)c1ccc(C)cc1
429
+ [382] CC(O)C(C)N1CCC(O)CC1
430
+ [383] CCC(NC(=O)Cc1c(C)nn(-c2ccccc2)c1C)C(=O)OC
431
+ [384] Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccccc1Cl
432
+ [385] Cc1nnc(CNCC2CN3CCCC3CO2)n1C
433
+ [386] O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1
434
+ [387] CC(NC(=O)CN1CCc2sccc2C1C)c1ccccc1
435
+ [388] CC1CCC(C(=O)NNC(=O)C2C=C(c3ccco3)N=N2)CC1
436
+ [389] Cc1nc(C(C)(C)NCC(=O)Nc2ccc(C(C)C)cc2)sc1C
437
+ [390] CCN1C(=O)SC(C(O)c2ccc(Cl)c([N+](=O)O)c2)C1=O
438
+ [391] C=CCn1c(N2CCN(C(=O)c3cccs3)CC2)nc2cc3c(cc2c1=O)OCCO3
439
+ [392] CC(NC(=O)c1ccc(C(N)=O)cn1)c1cccc(N2CCCC2)c1
440
+ [393] CC(C)NCc1c(OC(C)C(C)O)ccc2ccccc12
441
+ [394] C#CCNC(=O)C(C)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
442
+ [395] NC(=O)CC1CCCN(CCCNC(=O)C(F)(F)F)C1
443
+ [396] Cc1cc2c(cc1C)OC(C(=O)NCc1nnc3ccccn13)C2
444
+ [397] O=C1C(=Cc2cccs2)SC(=S)N1c1ccccc1[N+](=O)O
445
+ [398] CCOC(C)c1noc(C(C)OC2CCCCCC2)n1
446
+ [399] Cc1ccc2c(c1)CCN2C(=O)NCC(=O)N(C)CCc1ccccn1
447
+ [400] CCc1cccc(NC(=O)C(C)n2nc(-c3ccc(C)cc3)ccc2=O)c1
448
+ [401] CC(C1CC1)N(C(=O)NC(CC(F)(F)F)c1ccc(F)cc1)C1CC1
449
+ [402] CCOC(=O)C1(C)CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
450
+ [403] CCCC(C)CC(=O)NC(C)c1cccc(C#N)c1
451
+ [404] CCNC(CN1CCN2CCCC2C1)(C(=O)OC)C1CC1
452
+ [405] C#CC(CC)(CC)NC(=O)Cc1ccccc1C
453
+ [406] COc1ccc(C)cc1C(O)CN1CCN(c2nccs2)CC1
454
+ [407] CC(CC(=O)N1CCCCC1CN1CCCC1=O)Cc1ccc(Cl)cc1
455
+ [408] Cn1c(N2CCN(CC(O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O
456
+ [409] Cc1ccccc1C(=O)NC1CCN(CC(=O)NC(C)C(C)C)CC1
457
+ [410] CC1CCCN(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)C1
458
+ [411] CSCC(C)N(C)C(=O)NC1CCC(C)CC1C
459
+ [412] Cc1cc(C)c(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)c(C)c1
460
+ [413] CCc1c2n(c3ccc(C)cc13)CCNC2C
461
+ [414] CCNC(=O)c1ccc(NC(=O)NC(C)c2ccc(Cl)s2)cc1
462
+ [415] Cc1cc(C2(C)NC(=O)N(Cc3c(C#N)c(C)nn3-c3ccccc3)C2=O)c(C)o1
463
+ [416] CC(C)CN1C(=O)C(=CNc2ccc(OC(F)(F)F)cc2)C(=O)NC1=S
464
+ [417] O=C(Cc1ccc(F)cc1)NCCNC(=O)c1[nH]nc2c1COCC2
465
+ [418] COc1ccc(NC(C)CC(C)C)c([N+](=O)O)c1
466
+ [419] CC1=NC(CN(C)CC2C(C(=O)N3CCN(C4CCCCC4)CC3)N=C3C=CC=CN32)N=C1
467
+ [420] Cc1ncn(CC(C)NC(c2ccccc2)c2ccc(F)cc2)c1C
468
+ [421] CCCN1CCCC2(CCN(c3ccc(C(=O)O)cn3)C2)C1=O
469
+ [422] C=CCN(Cc1ncn(-c2ccccc2)n1)Cc1ccc(Cl)s1
470
+ [423] CC12CC(=O)C3(F)C(CCC4=CC(=O)CCC43C)C1CCC(=O)O2
471
+ [424] COc1ccccc1-c1nnc(SCc2cc(=O)n3ccsc3n2)n1N
472
+ [425] O=C(CN1C(=O)CNC1=O)NC1CN(Cc2ncc[nH]2)CC1C1CC1
473
+ [426] COC(=O)c1c(NC(=O)NN=Cc2cccc(OC)c2OC)sc2c1CCCC2
474
+ [427] COc1ccc(Br)cc1C=C1C(=O)NC(=S)N(c2ccccc2)C1=O
475
+ [428] COC(=O)C1CCCCCC1NC(=O)Nc1ccc(C)cc1F
476
+ [429] Cc1cc(C)n(CC(C)CNC(=O)Nc2ccc(S(C)=O)cc2)n1
477
+ [430] O=S(=O)(Nc1ccc(OC(F)F)cc1)c1ccccc1C(F)(F)F
478
+ [431] CC(C)C(CO)Nc1ccc(N)cc1Br
479
+ [432] C=C(Br)CN(C)C1CCN(Cc2ccccc2)CC1C
480
+ [433] CCN1C(=O)C(=c2sc3nc(-c4cccnc4)nn3c2=O)c2cc(Br)ccc21
481
+ [434] Cn1cc(NCc2nnc(-c3ccccc3Br)o2)cn1
482
+ [435] COc1ccc(NC(=O)C2(c3cccc(F)c3)CCCC2)c(OC)c1
483
+ [436] CCNC1(C(=O)OC)CCC(n2cc(C)cn2)C1
484
+ [437] CCC(C)C1(N)CCCCC1
485
+ [438] CCC(=O)N1CCCC(C(=O)N2CC3CCCC3C2)C1
486
+ [439] CCC(Cc1ccccc1)NCc1cnc(-c2ccccn2)s1
487
+ [440] CC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1O
488
+ [441] COCC1CCCN(C(=O)C(=O)Nc2cc(F)ccc2C)C1
489
+ [442] CC1CCC2=C3C(=O)N=C(CN4CCC(C(N)=O)CC4)N=C3SC2C1
490
+ [443] Cc1ccc(C(N)=O)cc1NC(=O)C(=O)NC1CCCC1CCC(C)C
491
+ [444] CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1
492
+ [445] O=C(Nc1ccc(N2CCCC2=O)cc1)C(O)c1ccccc1
493
+ [446] Cc1cc(Cl)ccc1S(=O)(=O)NCC(=O)NCC(C)C
494
+ [447] Cc1ccc(S(=O)(=O)N=C(O)COCC2CC2)c(Br)c1
495
+ [448] c1ccc(Cn2ccnc2C2CCCN(c3ncnc4c3CCC4)C2)cc1
496
+ [449] CCN(Cc1cc2c(cc1Cl)OCO2)CC1CCN(C2CCN(C)CC2)CC1
497
+ [450] Cc1nc(C)c(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)s1
498
+ [451] CCC1C(=O)NCCN1Cc1cc(=O)oc2c(C)c(O)ccc12
499
+ [452] Cn1c(SCc2cn3ccsc3n2)nnc1N1CCOCC1
500
+ [453] COCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccc(Br)cc1
501
+ [454] CCOC1CC(N)C1Nc1ccc(C(=O)OC)c(F)c1F
502
+ [455] CCOc1cccc(CN2CCNCC2)c1
503
+ [456] CCOC(=O)Cc1ccc(NC(=O)n2ncc3ccccc32)cc1
504
+ [457] Cc1cn2c(=O)c(C(=O)N(C)Cc3ccc(F)cc3F)cnc2s1
505
+ [458] CC(=O)Nc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1
506
+ [459] CNC1(CO)CCCC1CCN(C)C1CCCN(C)C1
507
+ [460] CC(Sc1nc(C(C)C)n[nH]1)C(=O)N(C)c1ccccc1
508
+ [461] CC(C(=O)Nc1nc(-c2ccccc2Cl)co1)N1C(=O)c2ccccc2C1=O
509
+ [462] C=CCC1=C2CCCCC2CCC1=O
510
+ [463] COc1ccc(C(=O)NCCN(C(C)C)C(C)C)c(O)c1
511
+ [464] CCc1ccc(OCC(=O)NC(C)C2CC2)cc1
512
+ [465] COc1ccc(C=C2SC(=N)NC2=O)cc1OCc1ccccc1
513
+ [466] Cc1ccc(NC(=O)NCc2nc(-c3ccccc3C)oc2C)cc1
514
+ [467] O=C(CCC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1
515
+ [468] CC1COCCN1C(=O)NC1CCCc2ccc(F)cc21
516
+ [469] Cc1nn(Cc2nc3c4cnn(C)c4ncn3n2)c(C)c1Cl
517
+ [470] CC(NC(=O)c1ccc([N+](=O)O)o1)c1ccc(Cl)s1
518
+ [471] CCOCC1CCN(C(=O)c2cc(-c3ccc(Cl)s3)on2)C1
519
+ [472] CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCc3ccc(O)c(O)c3)c(=O)c21
520
+ [473] C=CC(=O)NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl
521
+ [474] CC1CCCN(C(C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1
522
+ [475] CCC(C)NC(=O)NC1CCN(C(=O)CCc2ccccc2)C1
523
+ [476] CC1CCCN(CCCNC(=O)CN2C(=O)NC(=O)C2(C)C)C1
524
+ [477] CC(C)CC(C)NC1CCN(c2ccccn2)C1
525
+ [478] CC1CCCN(C(=O)NC(C)c2cccc(C#N)c2)C1
526
+ [479] O=C(CN1CCCC(c2nc3ccccc3s2)C1)N1CCN(c2ncccn2)CC1
527
+ [480] COCCNCc1cn(C(C)C(C)O)nn1
528
+ [481] C=CCSC1=NC(=O)C2C(=N1)N=C(C)C(=C(O)OC)C2c1cccc(F)c1
529
+ [482] COc1nc2ccccc2nc1C(=O)Nc1ccc(C(C)C)cc1
530
+ [483] CC1(C)C(=O)NC(=O)CN1Cc1cccc(N)n1
531
+ [484] CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1
532
+ [485] OCCNc1nc(N2CCCCC2)nc2c1cnn2-c1ccc(F)cc1
533
+ [486] COC(=O)CC(NC(=O)C1CCCc2ccccc21)C1CC1
534
+ [487] CS(=O)(=O)C1CCCC(SCCCO)C1
535
+ [488] CC(CC1CC1)NC(=O)c1cccn1CC(=O)O
536
+ [489] CC(C)(C)NCc1cccc(Oc2ncccn2)c1
537
+ [490] CCC1(CC)C(=O)C(C#N)CN1C(=O)OC(C)(C)C
538
+ [491] CCCC1CN(Cc2nc(C)c(C)s2)C(C(C)(C)C)CN1
539
+ [492] O=C(O)c1ccc(C(F)(F)F)nc1SC1CCOCC1
540
+ [493] COc1ncc(C(O)c2nccs2)cn1
541
+ [494] CCSC1=NC(=O)C2C(=N1)NC(=O)CC2C(=O)Nc1ccc(Br)cc1C
542
+ [495] COc1ccc(C(CC(=O)N(C)C2CCCC(C)C2)NC(C)=O)cc1
543
+ [496] Cc1noc(C)c1C(C)NC(=O)Nc1cc(F)ccc1OC(C)C
544
+ [497] COc1ccc(Br)cc1C1CCCN1C(=O)CSc1ccc([N+](=O)O)cc1
545
+ [498] COCCCC1CCCCN1C(=O)c1cc(C)nc2cc(F)ccc12
546
+ [499] CC(O)CN(C)C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1
547
+ valid: 100.000%, unique: 100.000%, abs unique: 100.000%
548
+ novelty: 92.800%, abs novelty: 92.800%
549
+ generated_latent (500, 6156)
550
+ Save generated latent to results_manipulation/zinc250k/contrastive_SSL_01_Direction_Embedding_03/10_500_first_last_20_1_0_0_0.1_100/generated_latent_z.npy.
551
+ validity: mean=100.00%,sd=0.00%, vals=[100.0]
552
+ novelty: mean=92.80%, sd=0.00%, vals=[92.8]
553
+ uniqueness: mean=100.00%, sd=0.00%, vals=[100.0]
554
+ abs_novelty: mean=92.80%, sd=0.00%, vals=[92.8]
555
+ abs_uniqueness: mean=100.00%, sd=0.00%, vals=[100.0]
556
+ Task random generation done! Time 124.12 seconds, Data: Sat Aug 27 14:09:17 2022
557
+ alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
558
+
559
  0%| | 0/100 [00:00<?, ?it/s]epoch: 0 loss: 1.1593860603665656
560
+
561
  1%| | 1/100 [00:01<02:33, 1.55s/it]epoch: 1 loss: 1.1593381662890532
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+
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  2%|▏ | 2/100 [00:02<02:22, 1.46s/it]epoch: 2 loss: 1.1594055858943775
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  3%|▎ | 3/100 [00:04<02:15, 1.39s/it]epoch: 3 loss: 1.1594128877154535
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  4%|▍ | 4/100 [00:05<02:09, 1.35s/it]epoch: 4 loss: 1.159414281960212
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+
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  5%|▌ | 5/100 [00:06<02:04, 1.32s/it]epoch: 5 loss: 1.1594147837893094
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  6%|▌ | 6/100 [00:07<02:01, 1.29s/it]epoch: 6 loss: 1.159415021791581
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  7%|▋ | 7/100 [00:09<01:58, 1.28s/it]epoch: 7 loss: 1.1594151558726131
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  8%|▊ | 8/100 [00:10<01:56, 1.27s/it]epoch: 8 loss: 1.1594152391402668
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  9%|▉ | 9/100 [00:11<01:54, 1.26s/it]epoch: 9 loss: 1.1594152948635235
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  10%|█ | 10/100 [00:12<01:52, 1.25s/it]epoch: 10 loss: 1.159415333508787
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  11%|█ | 11/100 [00:13<01:51, 1.25s/it]epoch: 11 loss: 1.159415362863586
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  12%|█▏ | 12/100 [00:15<01:49, 1.25s/it]epoch: 12 loss: 1.1594153837137502
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  13%|█▎ | 13/100 [00:16<01:48, 1.25s/it]epoch: 13 loss: 1.1594154003122683
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  14%|█▍ | 14/100 [00:17<01:47, 1.25s/it]epoch: 14 loss: 1.1594154144643607
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+
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  15%|█▌ | 15/100 [00:18<01:45, 1.24s/it]epoch: 15 loss: 1.1594154239658558
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  16%|█▌ | 16/100 [00:20<01:44, 1.24s/it]epoch: 16 loss: 1.159415433194161
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  17%|█▋ | 17/100 [00:21<01:43, 1.24s/it]epoch: 17 loss: 1.1594154396522098
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  18%|█▊ | 18/100 [00:22<01:42, 1.25s/it]epoch: 18 loss: 1.159415446155161
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  19%|█▉ | 19/100 [00:23<01:40, 1.25s/it]epoch: 19 loss: 1.1594154508746959
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+
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  20%|██ | 20/100 [00:25<01:39, 1.25s/it]epoch: 20 loss: 1.159415455262836
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  21%|██ | 21/100 [00:26<01:38, 1.25s/it]epoch: 21 loss: 1.1594154594409407
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+
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  22%|██▏ | 22/100 [00:27<01:37, 1.25s/it]epoch: 22 loss: 1.1594154623372188
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+
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  23%|██▎ | 23/100 [00:28<01:35, 1.24s/it]epoch: 23 loss: 1.1594154648915769
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  24%|██▍ | 24/100 [00:30<01:34, 1.25s/it]epoch: 24 loss: 1.159415467306852
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  25%|██▌ | 25/100 [00:31<01:33, 1.25s/it]epoch: 25 loss: 1.1594154691444303
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  26%|██▌ | 26/100 [00:32<01:32, 1.25s/it]epoch: 26 loss: 1.1594154710984732
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613
  27%|██▋ | 27/100 [00:33<01:31, 1.25s/it]epoch: 27 loss: 1.1594154719484135
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+
615
  28%|██▊ | 28/100 [00:35<01:34, 1.31s/it]epoch: 28 loss: 1.1594154742094553
616
+
617
  29%|██▉ | 29/100 [00:36<01:31, 1.29s/it]epoch: 29 loss: 1.1594154744839396
618
+
619
  30%|███ | 30/100 [00:37<01:29, 1.28s/it]epoch: 30 loss: 1.1594154754184904
620
+
621
  31%|███ | 31/100 [00:39<01:27, 1.27s/it]epoch: 31 loss: 1.1594154769087708
622
+
623
  32%|███▏ | 32/100 [00:40<01:25, 1.26s/it]epoch: 32 loss: 1.1594154768378138
624
+
625
  33%|███▎ | 33/100 [00:41<01:24, 1.26s/it]epoch: 33 loss: 1.1594154781353905
626
+
627
  34%|███▍ | 34/100 [00:42<01:22, 1.26s/it]epoch: 34 loss: 1.159415477986913
628
+
629
  35%|███▌ | 35/100 [00:44<01:21, 1.25s/it]epoch: 35 loss: 1.1594154787364035
630
+
631
  36%|███▌ | 36/100 [00:45<01:20, 1.25s/it]epoch: 36 loss: 1.1594154792382887
632
+
633
  37%|███▋ | 37/100 [00:46<01:18, 1.25s/it]epoch: 37 loss: 1.1594154792735303
634
+
635
  38%|███▊ | 38/100 [00:47<01:17, 1.25s/it]epoch: 38 loss: 1.1594154796828515
636
+
637
  39%|███▉ | 39/100 [00:49<01:16, 1.25s/it]epoch: 39 loss: 1.1594154798098613
638
+
639
  40%|████ | 40/100 [00:50<01:15, 1.25s/it]epoch: 40 loss: 1.1594154797523268
640
+
641
  41%|████ | 41/100 [00:51<01:13, 1.25s/it]epoch: 41 loss: 1.159415480383637
642
+
643
  42%|████▏ | 42/100 [00:52<01:12, 1.25s/it]epoch: 42 loss: 1.1594154804415187
644
+
645
  43%|████▎ | 43/100 [00:54<01:11, 1.25s/it]epoch: 43 loss: 1.159415480179026
646
+
647
  44%|████▍ | 44/100 [00:55<01:10, 1.25s/it]epoch: 44 loss: 1.159415480617695
648
+
649
  45%|████▌ | 45/100 [00:56<01:08, 1.25s/it]epoch: 45 loss: 1.1594154804220533
650
+
651
  46%|████▌ | 46/100 [00:57<01:07, 1.25s/it]epoch: 46 loss: 1.1594154809644464
652
+
653
  47%|████▋ | 47/100 [00:59<01:06, 1.25s/it]epoch: 47 loss: 1.1594154805819743
654
+
655
  48%|████▊ | 48/100 [01:00<01:05, 1.25s/it]epoch: 48 loss: 1.159415480010179
656
+
657
  49%|████▉ | 49/100 [01:01<01:03, 1.25s/it]epoch: 49 loss: 1.159415479980137
658
+
659
  50%|█████ | 50/100 [01:02<01:02, 1.25s/it]epoch: 50 loss: 1.1594154795849447
660
+
661
  51%|█████ | 51/100 [01:04<01:01, 1.25s/it]epoch: 51 loss: 1.1594154794468228
662
+
663
  52%|█████▏ | 52/100 [01:05<01:00, 1.25s/it]epoch: 52 loss: 1.1594154800183527
664
+
665
  53%|█████▎ | 53/100 [01:06<00:58, 1.25s/it]epoch: 53 loss: 1.1594154791501419
666
+
667
  54%|█████▍ | 54/100 [01:07<00:57, 1.25s/it]epoch: 54 loss: 1.1594154789382825
668
+
669
  55%|█████▌ | 55/100 [01:09<00:56, 1.25s/it]epoch: 55 loss: 1.1594154787658917
670
+
671
  56%|█████▌ | 56/100 [01:10<00:55, 1.25s/it]epoch: 56 loss: 1.1594154787874107
672
+
673
  57%|█████▋ | 57/100 [01:11<00:53, 1.25s/it]epoch: 57 loss: 1.1594154780054533
674
+
675
  58%|█████▊ | 58/100 [01:12<00:52, 1.26s/it]epoch: 58 loss: 1.1594154778933965
676
+
677
  59%|█████▉ | 59/100 [01:14<00:51, 1.25s/it]epoch: 59 loss: 1.1594154778011418
678
+
679
  60%|██████ | 60/100 [01:15<00:50, 1.25s/it]epoch: 60 loss: 1.1594154775755137
680
+
681
  61%|██████ | 61/100 [01:16<00:48, 1.25s/it]epoch: 61 loss: 1.159415477237248
682
+
683
  62%|██████▏ | 62/100 [01:17<00:47, 1.25s/it]epoch: 62 loss: 1.1594154774182743
684
+
685
  63%|██████▎ | 63/100 [01:19<00:46, 1.25s/it]epoch: 63 loss: 1.1594154770999194
686
+
687
  64%|██████▍ | 64/100 [01:20<00:45, 1.25s/it]epoch: 64 loss: 1.1594154768166356
688
+
689
  65%|██████▌ | 65/100 [01:21<00:43, 1.25s/it]epoch: 65 loss: 1.1594154763608047
690
+
691
  66%|██████▌ | 66/100 [01:22<00:42, 1.25s/it]epoch: 66 loss: 1.1594154757842534
692
+
693
  67%|██████▋ | 67/100 [01:24<00:41, 1.26s/it]epoch: 67 loss: 1.1594154757484665
694
+
695
  68%|██████▊ | 68/100 [01:25<00:40, 1.26s/it]epoch: 68 loss: 1.1594154754748809
696
+
697
  69%|██████▉ | 69/100 [01:26<00:38, 1.26s/it]epoch: 69 loss: 1.1594154755376849
698
+
699
  70%|███████ | 70/100 [01:27<00:37, 1.25s/it]epoch: 70 loss: 1.159415474748378
700
+
701
  71%|███████ | 71/100 [01:29<00:36, 1.26s/it]epoch: 71 loss: 1.1594154742691667
702
+
703
  72%|███████▏ | 72/100 [01:30<00:35, 1.26s/it]epoch: 72 loss: 1.1594154741109515
704
+
705
  73%|███████▎ | 73/100 [01:31<00:33, 1.26s/it]epoch: 73 loss: 1.1594154741418619
706
+
707
  74%|███████▍ | 74/100 [01:33<00:32, 1.26s/it]epoch: 74 loss: 1.159415473892226
708
+
709
  75%|███████▌ | 75/100 [01:34<00:31, 1.26s/it]epoch: 75 loss: 1.1594154734073083
710
+
711
  76%|███████▌ | 76/100 [01:35<00:30, 1.26s/it]epoch: 76 loss: 1.159415472896583
712
+
713
  77%|███████▋ | 77/100 [01:36<00:28, 1.26s/it]epoch: 77 loss: 1.1594154728737978
714
+
715
  78%|███████▊ | 78/100 [01:38<00:27, 1.26s/it]epoch: 78 loss: 1.1594154716948943
716
+
717
  79%|███████▉ | 79/100 [01:39<00:26, 1.26s/it]epoch: 79 loss: 1.1594154719684358
718
+
719
  80%|████████ | 80/100 [01:40<00:25, 1.26s/it]epoch: 80 loss: 1.1594154718559768
720
+
721
  81%|████████ | 81/100 [01:41<00:23, 1.26s/it]epoch: 81 loss: 1.1594154707029056
722
+
723
  82%|████████▏ | 82/100 [01:43<00:22, 1.26s/it]epoch: 82 loss: 1.159415470923137
724
+
725
  83%|████████▎ | 83/100 [01:44<00:21, 1.26s/it]epoch: 83 loss: 1.1594154705217246
726
+
727
  84%|████████▍ | 84/100 [01:45<00:20, 1.26s/it]epoch: 84 loss: 1.1594154698295807
728
+
729
  85%|████████▌ | 85/100 [01:46<00:18, 1.26s/it]epoch: 85 loss: 1.1594154695031667
730
+
731
  86%|████████▌ | 86/100 [01:48<00:17, 1.26s/it]epoch: 86 loss: 1.1594154693870813
732
+
733
  87%|████████▋ | 87/100 [01:49<00:16, 1.26s/it]epoch: 87 loss: 1.1594154685226643
734
+
735
  88%|████████▊ | 88/100 [01:50<00:15, 1.26s/it]epoch: 88 loss: 1.1594154683728306
736
+
737
  89%|████████▉ | 89/100 [01:51<00:13, 1.26s/it]epoch: 89 loss: 1.1594154681019018
738
+
739
  90%|█████████ | 90/100 [01:53<00:12, 1.26s/it]epoch: 90 loss: 1.159415467695033
740
+
741
  91%|█████████ | 91/100 [01:54<00:11, 1.26s/it]epoch: 91 loss: 1.1594154670178116
742
+
743
  92%|█████████▏| 92/100 [01:55<00:10, 1.26s/it]epoch: 92 loss: 1.1594154666359788
744
+
745
  93%|█████████▎| 93/100 [01:56<00:08, 1.26s/it]epoch: 93 loss: 1.1594154662848277
746
+
747
  94%|█████████▍| 94/100 [01:58<00:07, 1.26s/it]epoch: 94 loss: 1.1594154659188542
748
+
749
  95%|█████████▌| 95/100 [01:59<00:06, 1.26s/it]epoch: 95 loss: 1.1594154656908857
750
+
751
  96%|█████████▌| 96/100 [02:00<00:05, 1.26s/it]epoch: 96 loss: 1.1594154649227146
752
+
753
  97%|█████████▋| 97/100 [02:01<00:03, 1.26s/it]epoch: 97 loss: 1.1594154651170379
754
+
755
  98%|█████████▊| 98/100 [02:03<00:02, 1.26s/it]epoch: 98 loss: 1.1594154639265792
756
+
757
  99%|█████████▉| 99/100 [02:04<00:01, 1.26s/it]epoch: 99 loss: 1.1594154640058194
758
+
759
+
760
+ direction basis list: torch.Size([10, 6156])
761
+ tensor([[ 0.1350, 0.0251, 0.1204, ..., 0.1402, 0.2594, 0.1154],
762
+ [-0.0424, 0.0496, 0.0948, ..., 0.1310, 0.1059, 0.0615],
763
+ [ 0.0791, 0.0198, 0.1102, ..., -0.0713, 0.0695, 0.1204],
764
+ ...,
765
+ [-0.2435, 0.1391, 0.0160, ..., -0.0639, 0.1583, -0.0270],
766
+ [-0.1216, 0.0933, -0.0659, ..., -0.0342, -0.0007, -0.0265],
767
+ [-0.1241, 0.1431, 0.0157, ..., -0.3182, -0.0661, -0.0233]],
768
+ device='cuda:0')
769
+ sigma_diag (6156,)
770
+ valid direction index [0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
771
+ invalid count: 52
772
+ (2, 0) tanimoto direction-0 success ratio: 83.33333333333333
773
+ (2, 0.2) tanimoto direction-0 success ratio: 89.58333333333333
774
+ (3, 0) tanimoto direction-0 success ratio: 56.25
775
+ (3, 0.2) tanimoto direction-0 success ratio: 62.5
776
+ (4, 0) tanimoto direction-0 success ratio: 18.75
777
+ (4, 0.2) tanimoto direction-0 success ratio: 25.0
778
+ (5, 0) tanimoto direction-0 success ratio: 4.166666666666667
779
+ (5, 0.2) tanimoto direction-0 success ratio: 10.416666666666666
780
+ invalid count: 52
781
+ (2, 0) tanimoto direction-1 success ratio: 75.0
782
+ (2, 0.2) tanimoto direction-1 success ratio: 81.25
783
+ (3, 0) tanimoto direction-1 success ratio: 43.75
784
+ (3, 0.2) tanimoto direction-1 success ratio: 50.0
785
+ (4, 0) tanimoto direction-1 success ratio: 14.583333333333334
786
+ (4, 0.2) tanimoto direction-1 success ratio: 20.833333333333332
787
+ (5, 0) tanimoto direction-1 success ratio: 6.25
788
+ (5, 0.2) tanimoto direction-1 success ratio: 12.5
789
+ invalid count: 51
790
+ (2, 0) tanimoto direction-2 success ratio: 83.6734693877551
791
+ (2, 0.2) tanimoto direction-2 success ratio: 87.75510204081633
792
+ (3, 0) tanimoto direction-2 success ratio: 53.06122448979592
793
+ (3, 0.2) tanimoto direction-2 success ratio: 57.142857142857146
794
+ (4, 0) tanimoto direction-2 success ratio: 18.367346938775512
795
+ (4, 0.2) tanimoto direction-2 success ratio: 22.448979591836736
796
+ (5, 0) tanimoto direction-2 success ratio: 4.081632653061225
797
+ (5, 0.2) tanimoto direction-2 success ratio: 8.16326530612245
798
+ invalid count: 52
799
+ (2, 0) tanimoto direction-3 success ratio: 75.0
800
+ (2, 0.2) tanimoto direction-3 success ratio: 79.16666666666667
801
+ (3, 0) tanimoto direction-3 success ratio: 43.75
802
+ (3, 0.2) tanimoto direction-3 success ratio: 47.916666666666664
803
+ (4, 0) tanimoto direction-3 success ratio: 22.916666666666668
804
+ (4, 0.2) tanimoto direction-3 success ratio: 27.083333333333332
805
+ (5, 0) tanimoto direction-3 success ratio: 12.5
806
+ (5, 0.2) tanimoto direction-3 success ratio: 16.666666666666668
807
+ invalid count: 52
808
+ (2, 0) tanimoto direction-4 success ratio: 79.16666666666667
809
+ (2, 0.2) tanimoto direction-4 success ratio: 85.41666666666667
810
+ (3, 0) tanimoto direction-4 success ratio: 52.083333333333336
811
+ (3, 0.2) tanimoto direction-4 success ratio: 58.333333333333336
812
+ (4, 0) tanimoto direction-4 success ratio: 22.916666666666668
813
+ (4, 0.2) tanimoto direction-4 success ratio: 29.166666666666668
814
+ (5, 0) tanimoto direction-4 success ratio: 0.0
815
+ (5, 0.2) tanimoto direction-4 success ratio: 6.25
816
+ invalid count: 51
817
+ (2, 0) tanimoto direction-5 success ratio: 75.51020408163265
818
+ (2, 0.2) tanimoto direction-5 success ratio: 81.63265306122449
819
+ (3, 0) tanimoto direction-5 success ratio: 48.97959183673469
820
+ (3, 0.2) tanimoto direction-5 success ratio: 55.10204081632653
821
+ (4, 0) tanimoto direction-5 success ratio: 28.571428571428573
822
+ (4, 0.2) tanimoto direction-5 success ratio: 34.69387755102041
823
+ (5, 0) tanimoto direction-5 success ratio: 14.285714285714286
824
+ (5, 0.2) tanimoto direction-5 success ratio: 20.408163265306122
825
+ invalid count: 51
826
+ (2, 0) tanimoto direction-6 success ratio: 81.63265306122449
827
+ (2, 0.2) tanimoto direction-6 success ratio: 83.6734693877551
828
+ (3, 0) tanimoto direction-6 success ratio: 57.142857142857146
829
+ (3, 0.2) tanimoto direction-6 success ratio: 59.183673469387756
830
+ (4, 0) tanimoto direction-6 success ratio: 14.285714285714286
831
+ (4, 0.2) tanimoto direction-6 success ratio: 16.3265306122449
832
+ (5, 0) tanimoto direction-6 success ratio: 4.081632653061225
833
+ (5, 0.2) tanimoto direction-6 success ratio: 6.122448979591836
834
+ invalid count: 51
835
+ (2, 0) tanimoto direction-7 success ratio: 79.59183673469387
836
+ (2, 0.2) tanimoto direction-7 success ratio: 83.6734693877551
837
+ (3, 0) tanimoto direction-7 success ratio: 38.775510204081634
838
+ (3, 0.2) tanimoto direction-7 success ratio: 42.857142857142854
839
+ (4, 0) tanimoto direction-7 success ratio: 22.448979591836736
840
+ (4, 0.2) tanimoto direction-7 success ratio: 26.53061224489796
841
+ (5, 0) tanimoto direction-7 success ratio: 6.122448979591836
842
+ (5, 0.2) tanimoto direction-7 success ratio: 10.204081632653061
843
+ invalid count: 51
844
+ (2, 0) tanimoto direction-8 success ratio: 89.79591836734694
845
+ (2, 0.2) tanimoto direction-8 success ratio: 93.87755102040816
846
+ (3, 0) tanimoto direction-8 success ratio: 65.3061224489796
847
+ (3, 0.2) tanimoto direction-8 success ratio: 69.38775510204081
848
+ (4, 0) tanimoto direction-8 success ratio: 32.6530612244898
849
+ (4, 0.2) tanimoto direction-8 success ratio: 36.734693877551024
850
+ (5, 0) tanimoto direction-8 success ratio: 8.16326530612245
851
+ (5, 0.2) tanimoto direction-8 success ratio: 12.244897959183673
852
+ invalid count: 51
853
+ (2, 0) tanimoto direction-9 success ratio: 75.51020408163265
854
+ (2, 0.2) tanimoto direction-9 success ratio: 81.63265306122449
855
+ (3, 0) tanimoto direction-9 success ratio: 48.97959183673469
856
+ (3, 0.2) tanimoto direction-9 success ratio: 55.10204081632653
857
+ (4, 0) tanimoto direction-9 success ratio: 20.408163265306122
858
+ (4, 0.2) tanimoto direction-9 success ratio: 26.53061224489796
859
+ (5, 0) tanimoto direction-9 success ratio: 6.122448979591836
860
+ (5, 0.2) tanimoto direction-9 success ratio: 12.244897959183673
861
+ invalid count: 52
862
+ (2, 0) MolLogP direction-0 success ratio: 52.083333333333336
863
+ (2, 0.2) MolLogP direction-0 success ratio: 58.333333333333336
864
+ (3, 0) MolLogP direction-0 success ratio: 25.0
865
+ (3, 0.2) MolLogP direction-0 success ratio: 31.25
866
+ (4, 0) MolLogP direction-0 success ratio: 6.25
867
+ (4, 0.2) MolLogP direction-0 success ratio: 12.5
868
+ (5, 0) MolLogP direction-0 success ratio: 2.0833333333333335
869
+ (5, 0.2) MolLogP direction-0 success ratio: 8.333333333333334
870
+ invalid count: 52
871
+ (2, 0) MolLogP direction-1 success ratio: 47.916666666666664
872
+ (2, 0.2) MolLogP direction-1 success ratio: 54.166666666666664
873
+ (3, 0) MolLogP direction-1 success ratio: 16.666666666666668
874
+ (3, 0.2) MolLogP direction-1 success ratio: 22.916666666666668
875
+ (4, 0) MolLogP direction-1 success ratio: 0.0
876
+ (4, 0.2) MolLogP direction-1 success ratio: 6.25
877
+ (5, 0) MolLogP direction-1 success ratio: 0.0
878
+ (5, 0.2) MolLogP direction-1 success ratio: 6.25
879
+ invalid count: 51
880
+ (2, 0) MolLogP direction-2 success ratio: 44.89795918367347
881
+ (2, 0.2) MolLogP direction-2 success ratio: 51.02040816326531
882
+ (3, 0) MolLogP direction-2 success ratio: 16.3265306122449
883
+ (3, 0.2) MolLogP direction-2 success ratio: 22.448979591836736
884
+ (4, 0) MolLogP direction-2 success ratio: 2.0408163265306123
885
+ (4, 0.2) MolLogP direction-2 success ratio: 8.16326530612245
886
+ (5, 0) MolLogP direction-2 success ratio: 0.0
887
+ (5, 0.2) MolLogP direction-2 success ratio: 6.122448979591836
888
+ invalid count: 52
889
+ (2, 0) MolLogP direction-3 success ratio: 43.75
890
+ (2, 0.2) MolLogP direction-3 success ratio: 47.916666666666664
891
+ (3, 0) MolLogP direction-3 success ratio: 12.5
892
+ (3, 0.2) MolLogP direction-3 success ratio: 16.666666666666668
893
+ (4, 0) MolLogP direction-3 success ratio: 4.166666666666667
894
+ (4, 0.2) MolLogP direction-3 success ratio: 8.333333333333334
895
+ (5, 0) MolLogP direction-3 success ratio: 0.0
896
+ (5, 0.2) MolLogP direction-3 success ratio: 4.166666666666667
897
+ invalid count: 52
898
+ (2, 0) MolLogP direction-4 success ratio: 56.25
899
+ (2, 0.2) MolLogP direction-4 success ratio: 60.416666666666664
900
+ (3, 0) MolLogP direction-4 success ratio: 29.166666666666668
901
+ (3, 0.2) MolLogP direction-4 success ratio: 33.333333333333336
902
+ (4, 0) MolLogP direction-4 success ratio: 8.333333333333334
903
+ (4, 0.2) MolLogP direction-4 success ratio: 12.5
904
+ (5, 0) MolLogP direction-4 success ratio: 0.0
905
+ (5, 0.2) MolLogP direction-4 success ratio: 4.166666666666667
906
+ invalid count: 51
907
+ (2, 0) MolLogP direction-5 success ratio: 44.89795918367347
908
+ (2, 0.2) MolLogP direction-5 success ratio: 59.183673469387756
909
+ (3, 0) MolLogP direction-5 success ratio: 18.367346938775512
910
+ (3, 0.2) MolLogP direction-5 success ratio: 32.6530612244898
911
+ (4, 0) MolLogP direction-5 success ratio: 2.0408163265306123
912
+ (4, 0.2) MolLogP direction-5 success ratio: 16.3265306122449
913
+ (5, 0) MolLogP direction-5 success ratio: 0.0
914
+ (5, 0.2) MolLogP direction-5 success ratio: 14.285714285714286
915
+ invalid count: 51
916
+ (2, 0) MolLogP direction-6 success ratio: 46.93877551020408
917
+ (2, 0.2) MolLogP direction-6 success ratio: 51.02040816326531
918
+ (3, 0) MolLogP direction-6 success ratio: 22.448979591836736
919
+ (3, 0.2) MolLogP direction-6 success ratio: 26.53061224489796
920
+ (4, 0) MolLogP direction-6 success ratio: 4.081632653061225
921
+ (4, 0.2) MolLogP direction-6 success ratio: 8.16326530612245
922
+ (5, 0) MolLogP direction-6 success ratio: 0.0
923
+ (5, 0.2) MolLogP direction-6 success ratio: 4.081632653061225
924
+ invalid count: 51
925
+ (2, 0) MolLogP direction-7 success ratio: 55.10204081632653
926
+ (2, 0.2) MolLogP direction-7 success ratio: 59.183673469387756
927
+ (3, 0) MolLogP direction-7 success ratio: 14.285714285714286
928
+ (3, 0.2) MolLogP direction-7 success ratio: 18.367346938775512
929
+ (4, 0) MolLogP direction-7 success ratio: 6.122448979591836
930
+ (4, 0.2) MolLogP direction-7 success ratio: 10.204081632653061
931
+ (5, 0) MolLogP direction-7 success ratio: 0.0
932
+ (5, 0.2) MolLogP direction-7 success ratio: 4.081632653061225
933
+ invalid count: 51
934
+ (2, 0) MolLogP direction-8 success ratio: 36.734693877551024
935
+ (2, 0.2) MolLogP direction-8 success ratio: 38.775510204081634
936
+ (3, 0) MolLogP direction-8 success ratio: 12.244897959183673
937
+ (3, 0.2) MolLogP direction-8 success ratio: 14.285714285714286
938
+ (4, 0) MolLogP direction-8 success ratio: 6.122448979591836
939
+ (4, 0.2) MolLogP direction-8 success ratio: 8.16326530612245
940
+ (5, 0) MolLogP direction-8 success ratio: 0.0
941
+ (5, 0.2) MolLogP direction-8 success ratio: 2.0408163265306123
942
+ invalid count: 51
943
+ (2, 0) MolLogP direction-9 success ratio: 44.89795918367347
944
+ (2, 0.2) MolLogP direction-9 success ratio: 46.93877551020408
945
+ (3, 0) MolLogP direction-9 success ratio: 18.367346938775512
946
+ (3, 0.2) MolLogP direction-9 success ratio: 20.408163265306122
947
+ (4, 0) MolLogP direction-9 success ratio: 2.0408163265306123
948
+ (4, 0.2) MolLogP direction-9 success ratio: 4.081632653061225
949
+ (5, 0) MolLogP direction-9 success ratio: 2.0408163265306123
950
+ (5, 0.2) MolLogP direction-9 success ratio: 4.081632653061225
951
+ invalid count: 52
952
+ (2, 0) TPSA direction-0 success ratio: 70.83333333333333
953
+ (2, 0.2) TPSA direction-0 success ratio: 77.08333333333333
954
+ (3, 0) TPSA direction-0 success ratio: 43.75
955
+ (3, 0.2) TPSA direction-0 success ratio: 50.0
956
+ (4, 0) TPSA direction-0 success ratio: 10.416666666666666
957
+ (4, 0.2) TPSA direction-0 success ratio: 16.666666666666668
958
+ (5, 0) TPSA direction-0 success ratio: 2.0833333333333335
959
+ (5, 0.2) TPSA direction-0 success ratio: 8.333333333333334
960
+ invalid count: 52
961
+ (2, 0) TPSA direction-1 success ratio: 66.66666666666667
962
+ (2, 0.2) TPSA direction-1 success ratio: 66.66666666666667
963
+ (3, 0) TPSA direction-1 success ratio: 35.416666666666664
964
+ (3, 0.2) TPSA direction-1 success ratio: 35.416666666666664
965
+ (4, 0) TPSA direction-1 success ratio: 6.25
966
+ (4, 0.2) TPSA direction-1 success ratio: 6.25
967
+ (5, 0) TPSA direction-1 success ratio: 4.166666666666667
968
+ (5, 0.2) TPSA direction-1 success ratio: 4.166666666666667
969
+ invalid count: 51
970
+ (2, 0) TPSA direction-2 success ratio: 69.38775510204081
971
+ (2, 0.2) TPSA direction-2 success ratio: 73.46938775510205
972
+ (3, 0) TPSA direction-2 success ratio: 40.816326530612244
973
+ (3, 0.2) TPSA direction-2 success ratio: 44.89795918367347
974
+ (4, 0) TPSA direction-2 success ratio: 14.285714285714286
975
+ (4, 0.2) TPSA direction-2 success ratio: 18.367346938775512
976
+ (5, 0) TPSA direction-2 success ratio: 2.0408163265306123
977
+ (5, 0.2) TPSA direction-2 success ratio: 6.122448979591836
978
+ invalid count: 52
979
+ (2, 0) TPSA direction-3 success ratio: 60.416666666666664
980
+ (2, 0.2) TPSA direction-3 success ratio: 62.5
981
+ (3, 0) TPSA direction-3 success ratio: 29.166666666666668
982
+ (3, 0.2) TPSA direction-3 success ratio: 31.25
983
+ (4, 0) TPSA direction-3 success ratio: 16.666666666666668
984
+ (4, 0.2) TPSA direction-3 success ratio: 18.75
985
+ (5, 0) TPSA direction-3 success ratio: 6.25
986
+ (5, 0.2) TPSA direction-3 success ratio: 8.333333333333334
987
+ invalid count: 52
988
+ (2, 0) TPSA direction-4 success ratio: 70.83333333333333
989
+ (2, 0.2) TPSA direction-4 success ratio: 72.91666666666667
990
+ (3, 0) TPSA direction-4 success ratio: 43.75
991
+ (3, 0.2) TPSA direction-4 success ratio: 45.833333333333336
992
+ (4, 0) TPSA direction-4 success ratio: 16.666666666666668
993
+ (4, 0.2) TPSA direction-4 success ratio: 18.75
994
+ (5, 0) TPSA direction-4 success ratio: 4.166666666666667
995
+ (5, 0.2) TPSA direction-4 success ratio: 6.25
996
+ invalid count: 51
997
+ (2, 0) TPSA direction-5 success ratio: 55.10204081632653
998
+ (2, 0.2) TPSA direction-5 success ratio: 55.10204081632653
999
+ (3, 0) TPSA direction-5 success ratio: 28.571428571428573
1000
+ (3, 0.2) TPSA direction-5 success ratio: 28.571428571428573
1001
+ (4, 0) TPSA direction-5 success ratio: 14.285714285714286
1002
+ (4, 0.2) TPSA direction-5 success ratio: 14.285714285714286
1003
+ (5, 0) TPSA direction-5 success ratio: 8.16326530612245
1004
+ (5, 0.2) TPSA direction-5 success ratio: 8.16326530612245
1005
+ invalid count: 51
1006
+ (2, 0) TPSA direction-6 success ratio: 73.46938775510205
1007
+ (2, 0.2) TPSA direction-6 success ratio: 73.46938775510205
1008
+ (3, 0) TPSA direction-6 success ratio: 48.97959183673469
1009
+ (3, 0.2) TPSA direction-6 success ratio: 48.97959183673469
1010
+ (4, 0) TPSA direction-6 success ratio: 12.244897959183673
1011
+ (4, 0.2) TPSA direction-6 success ratio: 12.244897959183673
1012
+ (5, 0) TPSA direction-6 success ratio: 4.081632653061225
1013
+ (5, 0.2) TPSA direction-6 success ratio: 4.081632653061225
1014
+ invalid count: 51
1015
+ (2, 0) TPSA direction-7 success ratio: 71.42857142857143
1016
+ (2, 0.2) TPSA direction-7 success ratio: 71.42857142857143
1017
+ (3, 0) TPSA direction-7 success ratio: 28.571428571428573
1018
+ (3, 0.2) TPSA direction-7 success ratio: 28.571428571428573
1019
+ (4, 0) TPSA direction-7 success ratio: 14.285714285714286
1020
+ (4, 0.2) TPSA direction-7 success ratio: 14.285714285714286
1021
+ (5, 0) TPSA direction-7 success ratio: 0.0
1022
+ (5, 0.2) TPSA direction-7 success ratio: 0.0
1023
+ invalid count: 51
1024
+ (2, 0) TPSA direction-8 success ratio: 71.42857142857143
1025
+ (2, 0.2) TPSA direction-8 success ratio: 71.42857142857143
1026
+ (3, 0) TPSA direction-8 success ratio: 46.93877551020408
1027
+ (3, 0.2) TPSA direction-8 success ratio: 46.93877551020408
1028
+ (4, 0) TPSA direction-8 success ratio: 20.408163265306122
1029
+ (4, 0.2) TPSA direction-8 success ratio: 20.408163265306122
1030
+ (5, 0) TPSA direction-8 success ratio: 4.081632653061225
1031
+ (5, 0.2) TPSA direction-8 success ratio: 4.081632653061225
1032
+ invalid count: 51
1033
+ (2, 0) TPSA direction-9 success ratio: 79.59183673469387
1034
+ (2, 0.2) TPSA direction-9 success ratio: 79.59183673469387
1035
+ (3, 0) TPSA direction-9 success ratio: 53.06122448979592
1036
+ (3, 0.2) TPSA direction-9 success ratio: 53.06122448979592
1037
+ (4, 0) TPSA direction-9 success ratio: 24.489795918367346
1038
+ (4, 0.2) TPSA direction-9 success ratio: 24.489795918367346
1039
+ (5, 0) TPSA direction-9 success ratio: 10.204081632653061
1040
+ (5, 0.2) TPSA direction-9 success ratio: 10.204081632653061
1041
+ invalid count: 52
1042
+ (2, 0) HeavyAtomCount direction-0 success ratio: 87.5
1043
+ (2, 0.2) HeavyAtomCount direction-0 success ratio: 89.58333333333333
1044
+ (3, 0) HeavyAtomCount direction-0 success ratio: 60.416666666666664
1045
+ (3, 0.2) HeavyAtomCount direction-0 success ratio: 62.5
1046
+ (4, 0) HeavyAtomCount direction-0 success ratio: 20.833333333333332
1047
+ (4, 0.2) HeavyAtomCount direction-0 success ratio: 22.916666666666668
1048
+ (5, 0) HeavyAtomCount direction-0 success ratio: 6.25
1049
+ (5, 0.2) HeavyAtomCount direction-0 success ratio: 8.333333333333334
1050
+ invalid count: 52
1051
+ (2, 0) HeavyAtomCount direction-1 success ratio: 79.16666666666667
1052
+ (2, 0.2) HeavyAtomCount direction-1 success ratio: 79.16666666666667
1053
+ (3, 0) HeavyAtomCount direction-1 success ratio: 47.916666666666664
1054
+ (3, 0.2) HeavyAtomCount direction-1 success ratio: 47.916666666666664
1055
+ (4, 0) HeavyAtomCount direction-1 success ratio: 20.833333333333332
1056
+ (4, 0.2) HeavyAtomCount direction-1 success ratio: 20.833333333333332
1057
+ (5, 0) HeavyAtomCount direction-1 success ratio: 10.416666666666666
1058
+ (5, 0.2) HeavyAtomCount direction-1 success ratio: 10.416666666666666
1059
+ invalid count: 51
1060
+ (2, 0) HeavyAtomCount direction-2 success ratio: 85.71428571428571
1061
+ (2, 0.2) HeavyAtomCount direction-2 success ratio: 85.71428571428571
1062
+ (3, 0) HeavyAtomCount direction-2 success ratio: 55.10204081632653
1063
+ (3, 0.2) HeavyAtomCount direction-2 success ratio: 55.10204081632653
1064
+ (4, 0) HeavyAtomCount direction-2 success ratio: 22.448979591836736
1065
+ (4, 0.2) HeavyAtomCount direction-2 success ratio: 22.448979591836736
1066
+ (5, 0) HeavyAtomCount direction-2 success ratio: 8.16326530612245
1067
+ (5, 0.2) HeavyAtomCount direction-2 success ratio: 8.16326530612245
1068
+ invalid count: 52
1069
+ (2, 0) HeavyAtomCount direction-3 success ratio: 81.25
1070
+ (2, 0.2) HeavyAtomCount direction-3 success ratio: 81.25
1071
+ (3, 0) HeavyAtomCount direction-3 success ratio: 50.0
1072
+ (3, 0.2) HeavyAtomCount direction-3 success ratio: 50.0
1073
+ (4, 0) HeavyAtomCount direction-3 success ratio: 29.166666666666668
1074
+ (4, 0.2) HeavyAtomCount direction-3 success ratio: 29.166666666666668
1075
+ (5, 0) HeavyAtomCount direction-3 success ratio: 14.583333333333334
1076
+ (5, 0.2) HeavyAtomCount direction-3 success ratio: 14.583333333333334
1077
+ invalid count: 52
1078
+ (2, 0) HeavyAtomCount direction-4 success ratio: 81.25
1079
+ (2, 0.2) HeavyAtomCount direction-4 success ratio: 81.25
1080
+ (3, 0) HeavyAtomCount direction-4 success ratio: 54.166666666666664
1081
+ (3, 0.2) HeavyAtomCount direction-4 success ratio: 54.166666666666664
1082
+ (4, 0) HeavyAtomCount direction-4 success ratio: 27.083333333333332
1083
+ (4, 0.2) HeavyAtomCount direction-4 success ratio: 27.083333333333332
1084
+ (5, 0) HeavyAtomCount direction-4 success ratio: 6.25
1085
+ (5, 0.2) HeavyAtomCount direction-4 success ratio: 6.25
1086
+ invalid count: 51
1087
+ (2, 0) HeavyAtomCount direction-5 success ratio: 81.63265306122449
1088
+ (2, 0.2) HeavyAtomCount direction-5 success ratio: 81.63265306122449
1089
+ (3, 0) HeavyAtomCount direction-5 success ratio: 55.10204081632653
1090
+ (3, 0.2) HeavyAtomCount direction-5 success ratio: 55.10204081632653
1091
+ (4, 0) HeavyAtomCount direction-5 success ratio: 32.6530612244898
1092
+ (4, 0.2) HeavyAtomCount direction-5 success ratio: 32.6530612244898
1093
+ (5, 0) HeavyAtomCount direction-5 success ratio: 16.3265306122449
1094
+ (5, 0.2) HeavyAtomCount direction-5 success ratio: 16.3265306122449
1095
+ invalid count: 51
1096
+ (2, 0) HeavyAtomCount direction-6 success ratio: 83.6734693877551
1097
+ (2, 0.2) HeavyAtomCount direction-6 success ratio: 83.6734693877551
1098
+ (3, 0) HeavyAtomCount direction-6 success ratio: 59.183673469387756
1099
+ (3, 0.2) HeavyAtomCount direction-6 success ratio: 59.183673469387756
1100
+ (4, 0) HeavyAtomCount direction-6 success ratio: 16.3265306122449
1101
+ (4, 0.2) HeavyAtomCount direction-6 success ratio: 16.3265306122449
1102
+ (5, 0) HeavyAtomCount direction-6 success ratio: 6.122448979591836
1103
+ (5, 0.2) HeavyAtomCount direction-6 success ratio: 6.122448979591836
1104
+ invalid count: 51
1105
+ (2, 0) HeavyAtomCount direction-7 success ratio: 85.71428571428571
1106
+ (2, 0.2) HeavyAtomCount direction-7 success ratio: 85.71428571428571
1107
+ (3, 0) HeavyAtomCount direction-7 success ratio: 42.857142857142854
1108
+ (3, 0.2) HeavyAtomCount direction-7 success ratio: 42.857142857142854
1109
+ (4, 0) HeavyAtomCount direction-7 success ratio: 24.489795918367346
1110
+ (4, 0.2) HeavyAtomCount direction-7 success ratio: 24.489795918367346
1111
+ (5, 0) HeavyAtomCount direction-7 success ratio: 8.16326530612245
1112
+ (5, 0.2) HeavyAtomCount direction-7 success ratio: 8.16326530612245
1113
+ invalid count: 51
1114
+ (2, 0) HeavyAtomCount direction-8 success ratio: 85.71428571428571
1115
+ (2, 0.2) HeavyAtomCount direction-8 success ratio: 85.71428571428571
1116
+ (3, 0) HeavyAtomCount direction-8 success ratio: 61.224489795918366
1117
+ (3, 0.2) HeavyAtomCount direction-8 success ratio: 61.224489795918366
1118
+ (4, 0) HeavyAtomCount direction-8 success ratio: 28.571428571428573
1119
+ (4, 0.2) HeavyAtomCount direction-8 success ratio: 28.571428571428573
1120
+ (5, 0) HeavyAtomCount direction-8 success ratio: 12.244897959183673
1121
+ (5, 0.2) HeavyAtomCount direction-8 success ratio: 12.244897959183673
1122
+ invalid count: 51
1123
+ (2, 0) HeavyAtomCount direction-9 success ratio: 83.6734693877551
1124
+ (2, 0.2) HeavyAtomCount direction-9 success ratio: 83.6734693877551
1125
+ (3, 0) HeavyAtomCount direction-9 success ratio: 57.142857142857146
1126
+ (3, 0.2) HeavyAtomCount direction-9 success ratio: 57.142857142857146
1127
+ (4, 0) HeavyAtomCount direction-9 success ratio: 24.489795918367346
1128
+ (4, 0.2) HeavyAtomCount direction-9 success ratio: 24.489795918367346
1129
+ (5, 0) HeavyAtomCount direction-9 success ratio: 12.244897959183673
1130
+ (5, 0.2) HeavyAtomCount direction-9 success ratio: 12.244897959183673
1131
+ invalid count: 52
1132
+ (2, 0) MolWt direction-0 success ratio: 47.916666666666664
1133
+ (2, 0.2) MolWt direction-0 success ratio: 52.083333333333336
1134
+ (3, 0) MolWt direction-0 success ratio: 20.833333333333332
1135
+ (3, 0.2) MolWt direction-0 success ratio: 25.0
1136
+ (4, 0) MolWt direction-0 success ratio: 0.0
1137
+ (4, 0.2) MolWt direction-0 success ratio: 4.166666666666667
1138
+ (5, 0) MolWt direction-0 success ratio: 0.0
1139
+ (5, 0.2) MolWt direction-0 success ratio: 4.166666666666667
1140
+ invalid count: 52
1141
+ (2, 0) MolWt direction-1 success ratio: 47.916666666666664
1142
+ (2, 0.2) MolWt direction-1 success ratio: 50.0
1143
+ (3, 0) MolWt direction-1 success ratio: 16.666666666666668
1144
+ (3, 0.2) MolWt direction-1 success ratio: 18.75
1145
+ (4, 0) MolWt direction-1 success ratio: 2.0833333333333335
1146
+ (4, 0.2) MolWt direction-1 success ratio: 4.166666666666667
1147
+ (5, 0) MolWt direction-1 success ratio: 0.0
1148
+ (5, 0.2) MolWt direction-1 success ratio: 2.0833333333333335
1149
+ invalid count: 51
1150
+ (2, 0) MolWt direction-2 success ratio: 48.97959183673469
1151
+ (2, 0.2) MolWt direction-2 success ratio: 57.142857142857146
1152
+ (3, 0) MolWt direction-2 success ratio: 20.408163265306122
1153
+ (3, 0.2) MolWt direction-2 success ratio: 28.571428571428573
1154
+ (4, 0) MolWt direction-2 success ratio: 4.081632653061225
1155
+ (4, 0.2) MolWt direction-2 success ratio: 12.244897959183673
1156
+ (5, 0) MolWt direction-2 success ratio: 0.0
1157
+ (5, 0.2) MolWt direction-2 success ratio: 8.16326530612245
1158
+ invalid count: 52
1159
+ (2, 0) MolWt direction-3 success ratio: 52.083333333333336
1160
+ (2, 0.2) MolWt direction-3 success ratio: 64.58333333333333
1161
+ (3, 0) MolWt direction-3 success ratio: 20.833333333333332
1162
+ (3, 0.2) MolWt direction-3 success ratio: 33.333333333333336
1163
+ (4, 0) MolWt direction-3 success ratio: 4.166666666666667
1164
+ (4, 0.2) MolWt direction-3 success ratio: 16.666666666666668
1165
+ (5, 0) MolWt direction-3 success ratio: 0.0
1166
+ (5, 0.2) MolWt direction-3 success ratio: 12.5
1167
+ invalid count: 52
1168
+ (2, 0) MolWt direction-4 success ratio: 50.0
1169
+ (2, 0.2) MolWt direction-4 success ratio: 54.166666666666664
1170
+ (3, 0) MolWt direction-4 success ratio: 22.916666666666668
1171
+ (3, 0.2) MolWt direction-4 success ratio: 27.083333333333332
1172
+ (4, 0) MolWt direction-4 success ratio: 2.0833333333333335
1173
+ (4, 0.2) MolWt direction-4 success ratio: 6.25
1174
+ (5, 0) MolWt direction-4 success ratio: 0.0
1175
+ (5, 0.2) MolWt direction-4 success ratio: 4.166666666666667
1176
+ invalid count: 51
1177
+ (2, 0) MolWt direction-5 success ratio: 40.816326530612244
1178
+ (2, 0.2) MolWt direction-5 success ratio: 48.97959183673469
1179
+ (3, 0) MolWt direction-5 success ratio: 14.285714285714286
1180
+ (3, 0.2) MolWt direction-5 success ratio: 22.448979591836736
1181
+ (4, 0) MolWt direction-5 success ratio: 4.081632653061225
1182
+ (4, 0.2) MolWt direction-5 success ratio: 12.244897959183673
1183
+ (5, 0) MolWt direction-5 success ratio: 0.0
1184
+ (5, 0.2) MolWt direction-5 success ratio: 8.16326530612245
1185
+ invalid count: 51
1186
+ (2, 0) MolWt direction-6 success ratio: 53.06122448979592
1187
+ (2, 0.2) MolWt direction-6 success ratio: 53.06122448979592
1188
+ (3, 0) MolWt direction-6 success ratio: 28.571428571428573
1189
+ (3, 0.2) MolWt direction-6 success ratio: 28.571428571428573
1190
+ (4, 0) MolWt direction-6 success ratio: 4.081632653061225
1191
+ (4, 0.2) MolWt direction-6 success ratio: 4.081632653061225
1192
+ (5, 0) MolWt direction-6 success ratio: 0.0
1193
+ (5, 0.2) MolWt direction-6 success ratio: 0.0
1194
+ invalid count: 51
1195
+ (2, 0) MolWt direction-7 success ratio: 57.142857142857146
1196
+ (2, 0.2) MolWt direction-7 success ratio: 63.265306122448976
1197
+ (3, 0) MolWt direction-7 success ratio: 16.3265306122449
1198
+ (3, 0.2) MolWt direction-7 success ratio: 22.448979591836736
1199
+ (4, 0) MolWt direction-7 success ratio: 4.081632653061225
1200
+ (4, 0.2) MolWt direction-7 success ratio: 10.204081632653061
1201
+ (5, 0) MolWt direction-7 success ratio: 2.0408163265306123
1202
+ (5, 0.2) MolWt direction-7 success ratio: 8.16326530612245
1203
+ invalid count: 51
1204
+ (2, 0) MolWt direction-8 success ratio: 51.02040816326531
1205
+ (2, 0.2) MolWt direction-8 success ratio: 55.10204081632653
1206
+ (3, 0) MolWt direction-8 success ratio: 26.53061224489796
1207
+ (3, 0.2) MolWt direction-8 success ratio: 30.612244897959183
1208
+ (4, 0) MolWt direction-8 success ratio: 10.204081632653061
1209
+ (4, 0.2) MolWt direction-8 success ratio: 14.285714285714286
1210
+ (5, 0) MolWt direction-8 success ratio: 2.0408163265306123
1211
+ (5, 0.2) MolWt direction-8 success ratio: 6.122448979591836
1212
+ invalid count: 51
1213
+ (2, 0) MolWt direction-9 success ratio: 42.857142857142854
1214
+ (2, 0.2) MolWt direction-9 success ratio: 48.97959183673469
1215
+ (3, 0) MolWt direction-9 success ratio: 16.3265306122449
1216
+ (3, 0.2) MolWt direction-9 success ratio: 22.448979591836736
1217
+ (4, 0) MolWt direction-9 success ratio: 4.081632653061225
1218
+ (4, 0.2) MolWt direction-9 success ratio: 10.204081632653061
1219
+ (5, 0) MolWt direction-9 success ratio: 0.0
1220
+ (5, 0.2) MolWt direction-9 success ratio: 6.122448979591836
1221
+ invalid count: 52
1222
+ (2, 0) qed direction-0 success ratio: 56.25
1223
+ (2, 0.2) qed direction-0 success ratio: 62.5
1224
+ (3, 0) qed direction-0 success ratio: 29.166666666666668
1225
+ (3, 0.2) qed direction-0 success ratio: 35.416666666666664
1226
+ (4, 0) qed direction-0 success ratio: 4.166666666666667
1227
+ (4, 0.2) qed direction-0 success ratio: 10.416666666666666
1228
+ (5, 0) qed direction-0 success ratio: 0.0
1229
+ (5, 0.2) qed direction-0 success ratio: 6.25
1230
+ invalid count: 52
1231
+ (2, 0) qed direction-1 success ratio: 50.0
1232
+ (2, 0.2) qed direction-1 success ratio: 58.333333333333336
1233
+ (3, 0) qed direction-1 success ratio: 18.75
1234
+ (3, 0.2) qed direction-1 success ratio: 27.083333333333332
1235
+ (4, 0) qed direction-1 success ratio: 6.25
1236
+ (4, 0.2) qed direction-1 success ratio: 14.583333333333334
1237
+ (5, 0) qed direction-1 success ratio: 0.0
1238
+ (5, 0.2) qed direction-1 success ratio: 8.333333333333334
1239
+ invalid count: 51
1240
+ (2, 0) qed direction-2 success ratio: 46.93877551020408
1241
+ (2, 0.2) qed direction-2 success ratio: 51.02040816326531
1242
+ (3, 0) qed direction-2 success ratio: 18.367346938775512
1243
+ (3, 0.2) qed direction-2 success ratio: 22.448979591836736
1244
+ (4, 0) qed direction-2 success ratio: 0.0
1245
+ (4, 0.2) qed direction-2 success ratio: 4.081632653061225
1246
+ (5, 0) qed direction-2 success ratio: 0.0
1247
+ (5, 0.2) qed direction-2 success ratio: 4.081632653061225
1248
+ invalid count: 52
1249
+ (2, 0) qed direction-3 success ratio: 43.75
1250
+ (2, 0.2) qed direction-3 success ratio: 45.833333333333336
1251
+ (3, 0) qed direction-3 success ratio: 12.5
1252
+ (3, 0.2) qed direction-3 success ratio: 14.583333333333334
1253
+ (4, 0) qed direction-3 success ratio: 4.166666666666667
1254
+ (4, 0.2) qed direction-3 success ratio: 6.25
1255
+ (5, 0) qed direction-3 success ratio: 2.0833333333333335
1256
+ (5, 0.2) qed direction-3 success ratio: 4.166666666666667
1257
+ invalid count: 52
1258
+ (2, 0) qed direction-4 success ratio: 50.0
1259
+ (2, 0.2) qed direction-4 success ratio: 54.166666666666664
1260
+ (3, 0) qed direction-4 success ratio: 22.916666666666668
1261
+ (3, 0.2) qed direction-4 success ratio: 27.083333333333332
1262
+ (4, 0) qed direction-4 success ratio: 4.166666666666667
1263
+ (4, 0.2) qed direction-4 success ratio: 8.333333333333334
1264
+ (5, 0) qed direction-4 success ratio: 0.0
1265
+ (5, 0.2) qed direction-4 success ratio: 4.166666666666667
1266
+ invalid count: 51
1267
+ (2, 0) qed direction-5 success ratio: 38.775510204081634
1268
+ (2, 0.2) qed direction-5 success ratio: 48.97959183673469
1269
+ (3, 0) qed direction-5 success ratio: 12.244897959183673
1270
+ (3, 0.2) qed direction-5 success ratio: 22.448979591836736
1271
+ (4, 0) qed direction-5 success ratio: 0.0
1272
+ (4, 0.2) qed direction-5 success ratio: 10.204081632653061
1273
+ (5, 0) qed direction-5 success ratio: 0.0
1274
+ (5, 0.2) qed direction-5 success ratio: 10.204081632653061
1275
+ invalid count: 51
1276
+ (2, 0) qed direction-6 success ratio: 53.06122448979592
1277
+ (2, 0.2) qed direction-6 success ratio: 59.183673469387756
1278
+ (3, 0) qed direction-6 success ratio: 28.571428571428573
1279
+ (3, 0.2) qed direction-6 success ratio: 34.69387755102041
1280
+ (4, 0) qed direction-6 success ratio: 2.0408163265306123
1281
+ (4, 0.2) qed direction-6 success ratio: 8.16326530612245
1282
+ (5, 0) qed direction-6 success ratio: 0.0
1283
+ (5, 0.2) qed direction-6 success ratio: 6.122448979591836
1284
+ invalid count: 51
1285
+ (2, 0) qed direction-7 success ratio: 55.10204081632653
1286
+ (2, 0.2) qed direction-7 success ratio: 61.224489795918366
1287
+ (3, 0) qed direction-7 success ratio: 14.285714285714286
1288
+ (3, 0.2) qed direction-7 success ratio: 20.408163265306122
1289
+ (4, 0) qed direction-7 success ratio: 4.081632653061225
1290
+ (4, 0.2) qed direction-7 success ratio: 10.204081632653061
1291
+ (5, 0) qed direction-7 success ratio: 0.0
1292
+ (5, 0.2) qed direction-7 success ratio: 6.122448979591836
1293
+ invalid count: 51
1294
+ (2, 0) qed direction-8 success ratio: 46.93877551020408
1295
+ (2, 0.2) qed direction-8 success ratio: 51.02040816326531
1296
+ (3, 0) qed direction-8 success ratio: 22.448979591836736
1297
+ (3, 0.2) qed direction-8 success ratio: 26.53061224489796
1298
+ (4, 0) qed direction-8 success ratio: 8.16326530612245
1299
+ (4, 0.2) qed direction-8 success ratio: 12.244897959183673
1300
+ (5, 0) qed direction-8 success ratio: 2.0408163265306123
1301
+ (5, 0.2) qed direction-8 success ratio: 6.122448979591836
1302
+ invalid count: 51
1303
+ (2, 0) qed direction-9 success ratio: 42.857142857142854
1304
+ (2, 0.2) qed direction-9 success ratio: 48.97959183673469
1305
+ (3, 0) qed direction-9 success ratio: 16.3265306122449
1306
+ (3, 0.2) qed direction-9 success ratio: 22.448979591836736
1307
+ (4, 0) qed direction-9 success ratio: 2.0408163265306123
1308
+ (4, 0.2) qed direction-9 success ratio: 8.16326530612245
1309
+ (5, 0) qed direction-9 success ratio: 2.0408163265306123
1310
+ (5, 0.2) qed direction-9 success ratio: 8.16326530612245
1311
+ defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0): 83.33333333333333, ('tanimoto', 0, 2, 0.2): 89.58333333333333, ('tanimoto', 0, 3, 0): 56.25, ('tanimoto', 0, 3, 0.2): 62.5, ('tanimoto', 0, 4, 0.2): 25.0, ('tanimoto', 0, 5, 0.2): 10.416666666666666, ('tanimoto', 0, 4, 0): 18.75, ('tanimoto', 0, 5, 0): 4.166666666666667, ('tanimoto', 1, 2, 0): 75.0, ('tanimoto', 1, 2, 0.2): 81.25, ('tanimoto', 1, 3, 0): 43.75, ('tanimoto', 1, 3, 0.2): 50.0, ('tanimoto', 1, 4, 0): 14.583333333333334, ('tanimoto', 1, 4, 0.2): 20.833333333333332, ('tanimoto', 1, 5, 0): 6.25, ('tanimoto', 1, 5, 0.2): 12.5, ('tanimoto', 2, 2, 0): 83.6734693877551, ('tanimoto', 2, 2, 0.2): 87.75510204081633, ('tanimoto', 2, 3, 0): 53.06122448979592, ('tanimoto', 2, 3, 0.2): 57.142857142857146, ('tanimoto', 2, 4, 0): 18.367346938775512, ('tanimoto', 2, 4, 0.2): 22.448979591836736, ('tanimoto', 2, 5, 0): 4.081632653061225, ('tanimoto', 2, 5, 0.2): 8.16326530612245, ('tanimoto', 3, 2, 0): 75.0, ('tanimoto', 3, 2, 0.2): 79.16666666666667, ('tanimoto', 3, 3, 0): 43.75, ('tanimoto', 3, 3, 0.2): 47.916666666666664, ('tanimoto', 3, 4, 0): 22.916666666666668, ('tanimoto', 3, 4, 0.2): 27.083333333333332, ('tanimoto', 3, 5, 0): 12.5, ('tanimoto', 3, 5, 0.2): 16.666666666666668, ('tanimoto', 4, 2, 0): 79.16666666666667, ('tanimoto', 4, 2, 0.2): 85.41666666666667, ('tanimoto', 4, 3, 0): 52.083333333333336, ('tanimoto', 4, 3, 0.2): 58.333333333333336, ('tanimoto', 4, 4, 0): 22.916666666666668, ('tanimoto', 4, 4, 0.2): 29.166666666666668, ('tanimoto', 4, 5, 0.2): 6.25, ('tanimoto', 4, 5, 0): 0.0, ('tanimoto', 5, 2, 0): 75.51020408163265, ('tanimoto', 5, 2, 0.2): 81.63265306122449, ('tanimoto', 5, 3, 0): 48.97959183673469, ('tanimoto', 5, 3, 0.2): 55.10204081632653, ('tanimoto', 5, 4, 0): 28.571428571428573, ('tanimoto', 5, 4, 0.2): 34.69387755102041, ('tanimoto', 5, 5, 0): 14.285714285714286, ('tanimoto', 5, 5, 0.2): 20.408163265306122, ('tanimoto', 6, 2, 0): 81.63265306122449, ('tanimoto', 6, 2, 0.2): 83.6734693877551, ('tanimoto', 6, 3, 0): 57.142857142857146, ('tanimoto', 6, 3, 0.2): 59.183673469387756, ('tanimoto', 6, 4, 0): 14.285714285714286, ('tanimoto', 6, 4, 0.2): 16.3265306122449, ('tanimoto', 6, 5, 0.2): 6.122448979591836, ('tanimoto', 6, 5, 0): 4.081632653061225, ('tanimoto', 7, 2, 0): 79.59183673469387, ('tanimoto', 7, 2, 0.2): 83.6734693877551, ('tanimoto', 7, 3, 0): 38.775510204081634, ('tanimoto', 7, 3, 0.2): 42.857142857142854, ('tanimoto', 7, 4, 0): 22.448979591836736, ('tanimoto', 7, 4, 0.2): 26.53061224489796, ('tanimoto', 7, 5, 0): 6.122448979591836, ('tanimoto', 7, 5, 0.2): 10.204081632653061, ('tanimoto', 8, 2, 0): 89.79591836734694, ('tanimoto', 8, 2, 0.2): 93.87755102040816, ('tanimoto', 8, 3, 0): 65.3061224489796, ('tanimoto', 8, 3, 0.2): 69.38775510204081, ('tanimoto', 8, 4, 0): 32.6530612244898, ('tanimoto', 8, 4, 0.2): 36.734693877551024, ('tanimoto', 8, 5, 0): 8.16326530612245, ('tanimoto', 8, 5, 0.2): 12.244897959183673, ('tanimoto', 9, 2, 0): 75.51020408163265, ('tanimoto', 9, 2, 0.2): 81.63265306122449, ('tanimoto', 9, 3, 0): 48.97959183673469, ('tanimoto', 9, 3, 0.2): 55.10204081632653, ('tanimoto', 9, 4, 0): 20.408163265306122, ('tanimoto', 9, 4, 0.2): 26.53061224489796, ('tanimoto', 9, 5, 0.2): 12.244897959183673, ('tanimoto', 9, 5, 0): 6.122448979591836, ('MolLogP', 0, 2, 0): 52.083333333333336, ('MolLogP', 0, 2, 0.2): 58.333333333333336, ('MolLogP', 0, 3, 0): 25.0, ('MolLogP', 0, 3, 0.2): 31.25, ('MolLogP', 0, 4, 0): 6.25, ('MolLogP', 0, 4, 0.2): 12.5, ('MolLogP', 0, 5, 0.2): 8.333333333333334, ('MolLogP', 0, 5, 0): 2.0833333333333335, ('MolLogP', 1, 2, 0): 47.916666666666664, ('MolLogP', 1, 2, 0.2): 54.166666666666664, ('MolLogP', 1, 3, 0): 16.666666666666668, ('MolLogP', 1, 3, 0.2): 22.916666666666668, ('MolLogP', 1, 4, 0.2): 6.25, ('MolLogP', 1, 5, 0.2): 6.25, ('MolLogP', 1, 4, 0): 0.0, ('MolLogP', 1, 5, 0): 0.0, ('MolLogP', 2, 2, 0): 44.89795918367347, ('MolLogP', 2, 2, 0.2): 51.02040816326531, ('MolLogP', 2, 3, 0): 16.3265306122449, ('MolLogP', 2, 3, 0.2): 22.448979591836736, ('MolLogP', 2, 4, 0): 2.0408163265306123, ('MolLogP', 2, 4, 0.2): 8.16326530612245, ('MolLogP', 2, 5, 0.2): 6.122448979591836, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0): 43.75, ('MolLogP', 3, 2, 0.2): 47.916666666666664, ('MolLogP', 3, 3, 0): 12.5, ('MolLogP', 3, 3, 0.2): 16.666666666666668, ('MolLogP', 3, 4, 0): 4.166666666666667, ('MolLogP', 3, 4, 0.2): 8.333333333333334, ('MolLogP', 3, 5, 0.2): 4.166666666666667, ('MolLogP', 3, 5, 0): 0.0, ('MolLogP', 4, 2, 0): 56.25, ('MolLogP', 4, 2, 0.2): 60.416666666666664, ('MolLogP', 4, 3, 0): 29.166666666666668, ('MolLogP', 4, 3, 0.2): 33.333333333333336, ('MolLogP', 4, 4, 0): 8.333333333333334, ('MolLogP', 4, 4, 0.2): 12.5, ('MolLogP', 4, 5, 0.2): 4.166666666666667, ('MolLogP', 4, 5, 0): 0.0, ('MolLogP', 5, 2, 0): 44.89795918367347, ('MolLogP', 5, 2, 0.2): 59.183673469387756, ('MolLogP', 5, 3, 0.2): 32.6530612244898, ('MolLogP', 5, 4, 0.2): 16.3265306122449, ('MolLogP', 5, 5, 0.2): 14.285714285714286, ('MolLogP', 5, 3, 0): 18.367346938775512, ('MolLogP', 5, 4, 0): 2.0408163265306123, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0): 46.93877551020408, ('MolLogP', 6, 2, 0.2): 51.02040816326531, ('MolLogP', 6, 3, 0): 22.448979591836736, ('MolLogP', 6, 3, 0.2): 26.53061224489796, ('MolLogP', 6, 4, 0.2): 8.16326530612245, ('MolLogP', 6, 5, 0.2): 4.081632653061225, ('MolLogP', 6, 4, 0): 4.081632653061225, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 7, 2, 0): 55.10204081632653, ('MolLogP', 7, 2, 0.2): 59.183673469387756, ('MolLogP', 7, 3, 0.2): 18.367346938775512, ('MolLogP', 7, 4, 0.2): 10.204081632653061, ('MolLogP', 7, 5, 0.2): 4.081632653061225, ('MolLogP', 7, 3, 0): 14.285714285714286, ('MolLogP', 7, 4, 0): 6.122448979591836, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0): 36.734693877551024, ('MolLogP', 8, 2, 0.2): 38.775510204081634, ('MolLogP', 8, 3, 0): 12.244897959183673, ('MolLogP', 8, 3, 0.2): 14.285714285714286, ('MolLogP', 8, 4, 0): 6.122448979591836, ('MolLogP', 8, 4, 0.2): 8.16326530612245, ('MolLogP', 8, 5, 0.2): 2.0408163265306123, ('MolLogP', 8, 5, 0): 0.0, ('MolLogP', 9, 2, 0): 44.89795918367347, ('MolLogP', 9, 2, 0.2): 46.93877551020408, ('MolLogP', 9, 3, 0): 18.367346938775512, ('MolLogP', 9, 3, 0.2): 20.408163265306122, ('MolLogP', 9, 4, 0.2): 4.081632653061225, ('MolLogP', 9, 5, 0.2): 4.081632653061225, ('MolLogP', 9, 4, 0): 2.0408163265306123, ('MolLogP', 9, 5, 0): 2.0408163265306123, ('TPSA', 0, 2, 0): 70.83333333333333, ('TPSA', 0, 2, 0.2): 77.08333333333333, ('TPSA', 0, 3, 0): 43.75, ('TPSA', 0, 3, 0.2): 50.0, ('TPSA', 0, 4, 0.2): 16.666666666666668, ('TPSA', 0, 5, 0.2): 8.333333333333334, ('TPSA', 0, 4, 0): 10.416666666666666, ('TPSA', 0, 5, 0): 2.0833333333333335, ('TPSA', 1, 2, 0): 66.66666666666667, ('TPSA', 1, 2, 0.2): 66.66666666666667, ('TPSA', 1, 3, 0): 35.416666666666664, ('TPSA', 1, 3, 0.2): 35.416666666666664, ('TPSA', 1, 4, 0): 6.25, ('TPSA', 1, 4, 0.2): 6.25, ('TPSA', 1, 5, 0): 4.166666666666667, ('TPSA', 1, 5, 0.2): 4.166666666666667, ('TPSA', 2, 2, 0): 69.38775510204081, ('TPSA', 2, 2, 0.2): 73.46938775510205, ('TPSA', 2, 3, 0): 40.816326530612244, ('TPSA', 2, 3, 0.2): 44.89795918367347, ('TPSA', 2, 4, 0): 14.285714285714286, ('TPSA', 2, 4, 0.2): 18.367346938775512, ('TPSA', 2, 5, 0): 2.0408163265306123, ('TPSA', 2, 5, 0.2): 6.122448979591836, ('TPSA', 3, 2, 0): 60.416666666666664, ('TPSA', 3, 2, 0.2): 62.5, ('TPSA', 3, 3, 0): 29.166666666666668, ('TPSA', 3, 3, 0.2): 31.25, ('TPSA', 3, 4, 0): 16.666666666666668, ('TPSA', 3, 4, 0.2): 18.75, ('TPSA', 3, 5, 0): 6.25, ('TPSA', 3, 5, 0.2): 8.333333333333334, ('TPSA', 4, 2, 0): 70.83333333333333, ('TPSA', 4, 2, 0.2): 72.91666666666667, ('TPSA', 4, 3, 0): 43.75, ('TPSA', 4, 3, 0.2): 45.833333333333336, ('TPSA', 4, 4, 0): 16.666666666666668, ('TPSA', 4, 4, 0.2): 18.75, ('TPSA', 4, 5, 0): 4.166666666666667, ('TPSA', 4, 5, 0.2): 6.25, ('TPSA', 5, 2, 0): 55.10204081632653, ('TPSA', 5, 2, 0.2): 55.10204081632653, ('TPSA', 5, 3, 0): 28.571428571428573, ('TPSA', 5, 3, 0.2): 28.571428571428573, ('TPSA', 5, 4, 0): 14.285714285714286, ('TPSA', 5, 4, 0.2): 14.285714285714286, ('TPSA', 5, 5, 0): 8.16326530612245, ('TPSA', 5, 5, 0.2): 8.16326530612245, ('TPSA', 6, 2, 0): 73.46938775510205, ('TPSA', 6, 2, 0.2): 73.46938775510205, ('TPSA', 6, 3, 0): 48.97959183673469, ('TPSA', 6, 3, 0.2): 48.97959183673469, ('TPSA', 6, 4, 0): 12.244897959183673, ('TPSA', 6, 4, 0.2): 12.244897959183673, ('TPSA', 6, 5, 0): 4.081632653061225, ('TPSA', 6, 5, 0.2): 4.081632653061225, ('TPSA', 7, 2, 0): 71.42857142857143, ('TPSA', 7, 2, 0.2): 71.42857142857143, ('TPSA', 7, 3, 0): 28.571428571428573, ('TPSA', 7, 3, 0.2): 28.571428571428573, ('TPSA', 7, 4, 0): 14.285714285714286, ('TPSA', 7, 4, 0.2): 14.285714285714286, ('TPSA', 7, 5, 0): 0.0, ('TPSA', 7, 5, 0.2): 0.0, ('TPSA', 8, 2, 0): 71.42857142857143, ('TPSA', 8, 2, 0.2): 71.42857142857143, ('TPSA', 8, 3, 0): 46.93877551020408, ('TPSA', 8, 3, 0.2): 46.93877551020408, 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0.2): 59.183673469387756, ('qed', 6, 3, 0): 28.571428571428573, ('qed', 6, 3, 0.2): 34.69387755102041, ('qed', 6, 4, 0): 2.0408163265306123, ('qed', 6, 4, 0.2): 8.16326530612245, ('qed', 6, 5, 0.2): 6.122448979591836, ('qed', 6, 5, 0): 0.0, ('qed', 7, 2, 0): 55.10204081632653, ('qed', 7, 2, 0.2): 61.224489795918366, ('qed', 7, 3, 0.2): 20.408163265306122, ('qed', 7, 4, 0.2): 10.204081632653061, ('qed', 7, 5, 0.2): 6.122448979591836, ('qed', 7, 3, 0): 14.285714285714286, ('qed', 7, 4, 0): 4.081632653061225, ('qed', 7, 5, 0): 0.0, ('qed', 8, 2, 0): 46.93877551020408, ('qed', 8, 2, 0.2): 51.02040816326531, ('qed', 8, 3, 0): 22.448979591836736, ('qed', 8, 3, 0.2): 26.53061224489796, ('qed', 8, 4, 0): 8.16326530612245, ('qed', 8, 4, 0.2): 12.244897959183673, ('qed', 8, 5, 0): 2.0408163265306123, ('qed', 8, 5, 0.2): 6.122448979591836, ('qed', 9, 2, 0): 42.857142857142854, ('qed', 9, 2, 0.2): 48.97959183673469, ('qed', 9, 3, 0): 16.3265306122449, ('qed', 9, 3, 0.2): 22.448979591836736, ('qed', 9, 4, 0): 2.0408163265306123, ('qed', 9, 4, 0.2): 8.16326530612245, ('qed', 9, 5, 0): 2.0408163265306123, ('qed', 9, 5, 0.2): 8.16326530612245})
1312
+ prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
1313
+ result 2 0.00 & 89.8 & 56.2 & 79.6 & 87.5 & 57.1 & 56.2\\
1314
+ result 2 0.20 & 93.9 & 60.4 & 79.6 & 89.6 & 64.6 & 62.5\\
1315
+ result 3 0.00 & 65.3 & 29.2 & 53.1 & 61.2 & 28.6 & 29.2\\
1316
+ result 3 0.20 & 69.4 & 33.3 & 53.1 & 62.5 & 33.3 & 35.4\\
1317
+ result 4 0.00 & 32.7 & 8.3 & 24.5 & 32.7 & 10.2 & 8.2\\
1318
+ result 4 0.20 & 36.7 & 16.3 & 24.5 & 32.7 & 16.7 & 14.6\\
1319
+ result 5 0.00 & 14.3 & 2.1 & 10.2 & 16.3 & 2.0 & 2.1\\
1320
+ result 5 0.20 & 20.4 & 14.3 & 10.2 & 16.3 & 12.5 & 10.2\\
1321
+ end
1322
+ Sat Aug 27 14:16:23 PDT 2022
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  90%|█████████ | 18/20 [00:01<00:00, 16.88it/s]epoch: 18 loss: 2.9420794864846544
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ --model_dir ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask -snapshot model_snapshot_epoch_200 --gpu 0 --hyperparams-path moflow-params.json --batch-size 256 --data_name zinc250k --epochs 20 --num_manipulation 100 --num_sample 500 --num_direction 10 --embedding_function=Direction_Embedding_01 --contrastive_SSL=contrastive_SSL_02 --alpha_step_option=random --alpha_step_option_random_num=1 --alpha_01=2 --alpha_02=1 --alpha_03=1 --output_folder=results_manipulation/zinc250k/contrastive_SSL_02_Direction_Embedding_01/10_500_random_1_2_1_1
2
+ Tue Aug 23 10:40:37 PDT 2022
3
+ start
4
+ Found local copy...
5
+ Found local copy...
6
+ Found local copy...
7
+ SVC(C=128, break_ties=None, decision_function_shape=None, gamma=0.015625,
8
+ probability=True)
9
+ RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
10
+ RandomForestClassifier(ccp_alpha=None, n_jobs=-1)
11
+ Start at Time: Tue Aug 23 10:41:01 2022
12
+ Loading model from ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/model_snapshot_epoch_200
13
+ Loading hyperparamaters from ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/moflow-params.json
14
+ manipulation_folder results_manipulation/zinc250k/contrastive_SSL_02_Direction_Embedding_01/10_500_random_1_2_1_1
15
+ loading snapshot: ./results_reported/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/model_snapshot_epoch_200
16
+ Hyper-parameters:
17
+ -------------------- ------------------------------------------------------------------------------------------------
18
+ b_n_type 4
19
+ b_n_flow 10
20
+ b_n_block 1
21
+ b_n_squeeze 19
22
+ b_hidden_ch [512, 512]
23
+ b_affine True
24
+ b_conv_lu 2
25
+ a_n_node 38
26
+ a_n_type 10
27
+ a_hidden_gnn [256]
28
+ a_hidden_lin [512, 64]
29
+ a_n_flow 38
30
+ a_n_block 1
31
+ mask_row_size_list [1]
32
+ mask_row_stride_list [1]
33
+ a_affine True
34
+ path results/zinc250k_512t2cnn_256gnn_512-64lin_10flow_19fold_convlu2_38af-1-1mask/moflow-params.json
35
+ learn_dist 1
36
+ seed 1
37
+ noise_scale 0.6
38
+ -------------------- ------------------------------------------------------------------------------------------------
39
+ model.ln_var: 1.12
40
+ Device: cuda:0
41
+ loading train/valid split information from: ./data/valid_idx_zinc.json
42
+ Loading file ./data/zinc250k_relgcn_kekulized_ggnp.npz
43
+ Loading trained model and data done! Time 120.36 seconds
44
+ Generate latent with reconstruction.
45
+ valid molecules: 500/500
46
+ [0] COC(=O)C(CN1CC(=O)N(C)CC1=O)NC(C)=O
47
+ [1] CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nnc(N)s2)CC1
48
+ [2] Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2C)cc1
49
+ [3] O=C(c1ccc2oc(=O)n(CC(=O)N3CCc4ccccc43)c2c1)N1CCCC1
50
+ [4] COCCN1C(=O)NC(=N)C12CCC(C)C(C)C2
51
+ [5] Cc1cc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)O)c2)no1
52
+ [6] CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)s1
53
+ [7] CC(CNC(=O)c1cnccn1)c1nc(-c2ccccc2)no1
54
+ [8] CC(NCc1ccccn1)c1ccc(Cl)cc1
55
+ [9] COCCn1c(S)nc2cc(C(=O)NCCN(C)C)ccc2c1=O
56
+ [10] CCCN(Cc1ccccc1)C(=O)NCc1ccccc1-n1ccnc1
57
+ [11] CCC(c1ccccc1)S(=O)Cc1cccc(F)c1
58
+ [12] O=C(CCc1ccco1)NC1CCCCCC1C(=O)O
59
+ [13] COc1cc(C)c(-n2cnc3ccccc32)cc1C
60
+ [14] OCC1CCN(Cc2cccc(OCc3ccccc3F)c2)C1
61
+ [15] COCCNCc1c[nH]nc1C1CCCC1
62
+ [16] CCCCOc1ccc(C(=O)N2CCN(C3=NN=C(c4ccccc4)CS3)CC2)cc1
63
+ [17] CC1(C)CCc2ccccc2C1NCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21
64
+ [18] Cc1ccc(OC(C)C(C)O)c(CNCC(C)C)n1
65
+ [19] CCn1c(SCC(=O)NC(C)C)nc2sc(-c3ccccc3)c(C)c2c1=O
66
+ [20] OC(c1cccc(Cl)c1F)C1CCOC2(CCSCC2)C1
67
+ [21] CCC(C#N)OC(=O)C1CCCC(NC(=O)OC(C)(C)C)C1
68
+ [22] C1=C(c2ccccc2)N=NC1C1NNC2SC(c3ccccc3)=NN21
69
+ [23] O=C(c1cc2ccccc2s1)N1CCN(c2ccncc2)CC1
70
+ [24] CC1N=C(CCNC(=O)CCC2=c3ccccc3=NC2)CS1
71
+ [25] COc1ccc(CNCc2ccc(C)cc2C)cc1OC
72
+ [26] O=C(NCCCN1CCCC(c2nccs2)C1)C(F)(F)F
73
+ [27] CCC(NC(=O)Nc1c(C)nn(CC)c1C)c1ccc(OC)cc1
74
+ [28] N#Cc1c(NC(=O)CSc2nccn2Cc2ccccc2)sc2c1CCC2
75
+ [29] CCc1nc(CNC2CC2)cs1
76
+ [30] COc1cc(OC)c(OC)cc1CN1CC(N)CC1C(=O)NC(C)C
77
+ [31] CC(CCCO)NCc1c(-c2ccccc2)nn(C)c1Cl
78
+ [32] Cc1cc2c(cc1C)OC(C(=O)N1CCCC(CCC(N)=O)C1)C2
79
+ [33] COc1ccc(OC)c(-c2csc(-c3ccccc3)n2)c1
80
+ [34] CN(Cc1nccn1C(F)F)C(=O)Nc1ccc2oc(C3CC3)nc2c1
81
+ [35] CCNC1(C#N)CCCC1CCOc1ccc(CO)cc1
82
+ [36] CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3ccccc3F)ccc2O1
83
+ [37] Cn1cc(-c2nn3c(-c4cccnc4)nnc3s2)cn1
84
+ [38] CCNC(=O)CN(CC)S(=O)(=O)c1cc2ccccc2o1
85
+ [39] CCOc1cc(C=C2SC(=S)N(CC)C2=O)cc(I)c1O
86
+ [40] O=[N+](O)c1cc([N+](=O)O)c2nonc2c1Nc1ccccc1
87
+ [41] CCc1ccc(-c2noc(CSCc3ccnn3C)n2)cc1
88
+ [42] CC(CO)CSc1nc2ccccc2cc1C(N)=NO
89
+ [43] Cc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(F)cc4)cc3c2=O)cc1F
90
+ [44] O=C(CN1CCN(C(=O)N2CCOCC2)CC1)NCc1ccc(F)cc1
91
+ [45] COc1ccc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)cc1
92
+ [46] Cc1nnc(SCC(=O)Nc2cccc(O)c2)o1
93
+ [47] CCOc1cc(CN2CCN(c3cncc(OC)n3)CC2)ccc1OC
94
+ [48] CC(C)OC(=O)C(C#N)=Cc1ccc(C(C)(C)C)cc1
95
+ [49] CCCNC(=O)NC(=O)COC(=O)CCC(=O)c1ccc(C)s1
96
+ [50] c1cnc(N2CCCC(CNCc3cnc4cnccn34)C2)nc1
97
+ [51] O=C(C(Cl)S(=O)(=O)c1ccccc1)N1CCOCC1
98
+ [52] CCCNC(=O)c1c(N=Cc2ccc(C(F)(F)F)cc2)cnn1C
99
+ [53] CC(NC(=O)CCNS(=O)(=O)c1ccc(F)cc1)c1cccc2ccccc12
100
+ [54] O=C(c1cnccn1)N1CC(C(=O)N(Cc2ccccc2)Cc2ccccc2)C1
101
+ [55] COc1ccc(N2CCC(NC(=O)NC(C)c3cn(C)nc3C)CC2)cc1
102
+ [56] COc1cccc(NC(=O)N2CCSC23C(=O)N(Cc2ccc(F)c(F)c2)c2ccccc23)c1
103
+ [57] Cc1ccc(NC(=O)CS(=O)(=O)Cc2cccc3ccccc23)c(C)c1
104
+ [58] COc1ccc(OC)c(C=NNC(=O)COc2ccc(C)cc2Br)c1
105
+ [59] OC1CCCCC1N1CCC(NC2CCCC2Cc2ccccc2)CC1
106
+ [60] COc1cc([N+](=O)O)ccc1-c1ccc(C=NNC(=O)c2ccccc2)o1
107
+ [61] CC(NC(=O)NC(c1cccc(C(F)(F)F)c1)C1CC1)c1nncn1C
108
+ [62] CC(=O)Nc1cccc(C(=O)NCCC(C)C)c1
109
+ [63] CN(Cc1nnc(C2CC2)n1C)C(=O)c1cccnc1OCC(F)F
110
+ [64] CC1CN(C(=O)c2ncccc2OCC(F)(F)F)CC(C)O1
111
+ [65] Cc1nc([N+](=O)O)cn1CCC(=O)OC(C)c1ccc(Cl)s1
112
+ [66] CCOc1ccc(CC(=O)NC(CC)c2c(C)nn(C)c2C)cc1
113
+ [67] CSCCNC(=O)CC1C(=O)NCCN1Cc1cccs1
114
+ [68] CC1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)C(C)C1
115
+ [69] COC(=O)C(C)(COc1ccccc1)NC(=O)c1cccc2[nH]ccc12
116
+ [70] O=C1CCCC1CCSc1n[nH]c(=O)n1C1CC1
117
+ [71] O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCC1
118
+ [72] CC1CCCC(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)C1C
119
+ [73] NC(=S)NN=CCc1nnnn1-c1ccccc1
120
+ [74] CC(NC(=O)CSc1nc(N)c2ccsc2n1)c1ccccc1
121
+ [75] COc1cccc(Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c1
122
+ [76] COC(CNC(=O)NCC(O)c1ccc(F)cc1)c1cccc(Cl)c1
123
+ [77] COc1ccc(-n2ccnc(SCc3cccc(F)c3)c2=O)cc1
124
+ [78] Cc1ccc([N+](=O)O)cc1NC(=O)C(C)Nc1cccc(NC(=O)C2CC2)c1
125
+ [79] Cc1ccc2c(CC(=O)OCC(=O)c3ccc4c(c3)OCO4)coc2c1
126
+ [80] COc1ccccc1C(C)NC(=O)CN1CCCSCC1
127
+ [81] CCCNC(=O)N(Cc1cccc(OC)c1)CC1CCCO1
128
+ [82] O=C(CC(c1ccccc1)c1ccccc1)NCc1ccccc1Cl
129
+ [83] O=C1CC(c2ccccc2F)SCCN1
130
+ [84] CC1(C)CCCC1Nc1cccc(Cl)c1C(N)=S
131
+ [85] N#CC(C(=O)CCc1ccco1)=C(O)Nc1ccccc1Br
132
+ [86] CC1CN(C(=O)c2cccc3cn[nH]c23)C(C)(C)CO1
133
+ [87] CC(NC1CCc2c(F)ccc(Br)c21)C1CCCO1
134
+ [88] CCNC(=O)C=Cc1cc2c(cc1OCC)CC(C)O2
135
+ [89] Cc1ccc(C)c(SCC(=O)NC2CCOCC2)c1
136
+ [90] CCS(=O)(=O)N(C)CC(=O)N1CCc2c([nH]c3ccccc23)C1
137
+ [91] CC(C)NC1(C#N)CCC(Oc2ccccc2F)C1
138
+ [92] CC(C)CCOC1CCN(C(=O)Nc2ccc3[nH]ccc3c2)C1
139
+ [93] Cc1c(C(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)c2ccccc2n1C
140
+ [94] CC(Nc1cnccc1N(C)C)c1ccoc1
141
+ [95] c1ccc(Cc2ccc(OCCN3CCOCC3)cc2)cc1
142
+ [96] Cc1c(NCC(C)(C)C)cccc1C(=O)NCCc1nnc2ccccn12
143
+ [97] CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)c1nc2ccccc2s1
144
+ [98] Cc1ccccc1C1=NOC(C2C=C(c3ccco3)N=N2)N1
145
+ [99] Cc1csc(C(C#N)=NOC(=O)C23CCC(C)(C(=O)O2)C3(C)C)n1
146
+ [100] Cc1ccc(-c2cnc(CCC(=O)Oc3ccccc3F)o2)cc1
147
+ [101] Cc1cc(C)c(NC(=O)CN(Cc2ccccc2F)C2CC2)c(C)c1
148
+ [102] Cc1cc(C)n(-c2ccc(C(=O)NCc3nnc4n3CCCC4)cc2)n1
149
+ [103] CN(CC(=O)Nc1ccc(Br)cc1Cl)CC(C)(C)CN
150
+ [104] O=C(NCCc1cccs1)NCCS(=O)c1ccccc1F
151
+ [105] CC(CCN)NC(=O)c1cc(C(F)(F)F)ccc1F
152
+ [106] CC(c1ccccc1)N(C)C(=O)CNc1c(F)cc(F)cc1F
153
+ [107] CCCNC(=O)CNC(=O)COc1ccc(Cl)cc1Cl
154
+ [108] Cc1cnc(C(C)NC(=O)CC(C)Cc2ccc(Cl)cc2)s1
155
+ [109] COc1ccccc1CCNC(=O)C1C2C=CC(CC2)C1C(=O)O
156
+ [110] COC(C)(C)CC(C)NC(=O)Nc1c(F)cccc1Br
157
+ [111] CNC1(C(=O)OC)CCCC1CCOC1CCC1
158
+ [112] CN(C)CCNC(=O)C1CCN(c2ccc(F)cc2[N+](=O)O)CC1
159
+ [113] Cc1cccc(OC(=O)Cc2ccon2)c1C
160
+ [114] CCCC1CN(C(=O)C2CCCN2C(=O)c2cccs2)CCO1
161
+ [115] CC1(C(=O)O)CCC(CBr)C1(C)C
162
+ [116] Cc1ccc(C)c(-c2cn3nc(C4CCCO4)sc3n2)c1
163
+ [117] CC(=O)c1ccccc1C(=O)Nc1ccc(OC2CCCCC2O)cc1
164
+ [118] CC12CCC(C(=O)C1=O)C2(C)CBr
165
+ [119] Cc1ccc(-c2noc3c(NCc4ccco4)nc(C)nc23)cc1
166
+ [120] CCC(C)NC(=O)C(N)Cc1ccccc1
167
+ [121] CC(C)(C)S(=O)CCNC(=O)NC1CCc2c(O)cccc21
168
+ [122] Cc1cc(C)c2nc(N(CCN3CCOCC3)C(=O)C3COc4ccccc4O3)sc2c1
169
+ [123] Cc1cc(NC(=O)C(C)Sc2nnc(-c3cccs3)n2C2CC2)no1
170
+ [124] CCOc1ccc(CN(C)C(=O)C2CC(=O)N(C)C2c2cccnc2)cc1
171
+ [125] COc1cc(C2=NC(=Cc3ccc(C)o3)C(=O)O2)ccc1OC(F)F
172
+ [126] CC(CCl)CS(=O)(=O)N1CCOC2CCCCC21
173
+ [127] Cc1cc(C)c2c(c1)N(C(=O)c1cccc(N3CCCNC3=O)c1)CCC2
174
+ [128] COC(=O)CC(c1ccccc1)c1cn(C)c2ccccc12
175
+ [129] CCn1c(SCC(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)nc2ccccc21
176
+ [130] COc1ccc(C2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
177
+ [131] CC(CCO)CNC1CCOC2(CCC2)C1
178
+ [132] CCCn1c(CC(O)COCC)nc2ccccc21
179
+ [133] O=C(NNS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccc(COc2ccccc2)o1
180
+ [134] CCC(C)(NC(=O)NC1CCS(=O)(=O)C1)c1nc(C)cs1
181
+ [135] NCC1CCCCC1OCc1ccco1
182
+ [136] Cc1cc(C(=O)NC2CC(C)C2)c2cnn(C(C)C)c2n1
183
+ [137] N#Cc1cnn2cc(Br)cnc12
184
+ [138] CC(NC(=O)C1C=CC=NC1=S)c1ccccc1Br
185
+ [139] CCn1c(SC(C)C(=O)NC(C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1
186
+ [140] O=C(NCC1CCCCN1C(=O)c1cc(Cl)ccc1O)Nc1ccccc1
187
+ [141] Cc1ccccc1OC(=O)C(C)NC(=O)c1ccccc1
188
+ [142] NC(=O)c1cccc(NC(=O)c2cccs2)c1
189
+ [143] CCN(CC)c1ccc(C=C(C#N)c2ccccn2)cc1
190
+ [144] COc1cc(C2SC(C)C(=O)Nc3[nH]nc(C)c32)cc(OC)c1OC
191
+ [145] CCC1(C(=O)N2CCCC2CN)CCCC1
192
+ [146] Cc1ncoc1C(=O)N1CCCC(CCc2ccccc2C(F)(F)F)C1
193
+ [147] Cc1cccc(C2(NS(=O)(=O)c3cccc(S(N)(=O)=O)c3)CCCC2)c1
194
+ [148] CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCc1ccc2c(c1)OCCO2
195
+ [149] O=C(NCC(O)c1ccco1)c1ccc(-n2cnc3ccccc32)cc1
196
+ [150] CC(Sc1nnc(SCc2ccc(C(C)C)cc2)s1)C(=O)N(C)C
197
+ [151] Cn1cccc1C(=O)NC(C)(C(=O)O)C(F)(F)F
198
+ [152] CN(C)CCN1C(=O)C2C3c4ccccc4C([N+](=O)O)(c4ccccc43)C2C1=O
199
+ [153] CS(=O)(=O)C1OC1c1ccc(Cl)cc1Cl
200
+ [154] Cc1ccc(S(C)(=O)=O)cc1NC(=O)N1CC(C)CC(C)C1
201
+ [155] CC1=NN(C(=O)c2cccc(Br)c2)C(O)(C(C)C)C1
202
+ [156] CCc1ccc(C=c2sc(=C(C#N)C#N)n(-c3ccc(OC)cc3)c2=O)cc1
203
+ [157] CC(C)=CCCC(C)NC1CCN(C(C)c2ccncc2)CC1
204
+ [158] O=C(O)c1cc(F)ccc1N1CCCc2ccccc21
205
+ [159] CC1C(=O)N2CCCC2C(=O)N1C(C)c1ccccc1F
206
+ [160] CC(Oc1ccccc1)C(=O)NCC(c1ccccc1)N(C)C
207
+ [161] N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2NCc2ccco2)c1
208
+ [162] COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(Cl)c3)c2C1=O
209
+ [163] CCCC1CN(CC2CCCO2)c2ccccc2CN1
210
+ [164] COC(=O)C1CC(NC(=O)C2N=c3ccc(Cl)cc3=C2C)CN1C(C)C
211
+ [165] CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)Cc3cccc(C)c3)c2n1
212
+ [166] Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(SC(F)F)c1
213
+ [167] CCCCc1cc(NC(=O)c2ccc(SCC)nc2)[nH]n1
214
+ [168] O=C(Nc1cc(F)c(F)c(F)c1)C1CC(O)=Nc2c(-c3ccc(Cl)cc3)cnn21
215
+ [169] COc1cc(C2=NOC(C(=O)N3CCCC3)C2)cc(OC)c1OC
216
+ [170] CCc1cccc(CC)c1NC(=O)CS(=O)Cc1cc(C)no1
217
+ [171] Cc1ccc2nnc(C(=O)NCc3ccco3)nc2c1
218
+ [172] Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1cccnc1
219
+ [173] O=C(c1cnc(C2CCCO2)s1)N1CCCC(N2CCCC2)CC1
220
+ [174] CCC(C)Oc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
221
+ [175] Cc1nccn1-c1ccc(CNC(=O)c2ccc(OCC(=O)N3C(C)CCCC3C)cc2)cc1F
222
+ [176] CCC(=O)Nc1ccc(Cl)c(NC(=O)NNc2ccc(F)cc2)c1
223
+ [177] CCc1cc(OC(=O)C2CCN(S(C)(=O)=O)CC2)ccc1Cl
224
+ [178] COCc1ccc(CNC(=O)CN2Cc3ccccc3N(C)CC2C)cc1
225
+ [179] CCOc1cccc(CN2CC(=O)NC3CCCCC32)c1OC(F)F
226
+ [180] COC(=O)c1c(NC(=O)C(C)[n+]2cc(Cl)n(C)c2)sc(C)c1C
227
+ [181] CCOC(=O)c1c(C(=O)c2ccsc2)cnn1C
228
+ [182] CC1(C(=O)Nc2ccc(Br)cn2)CC1(Cl)Cl
229
+ [183] CNC(c1ncc[nH]1)c1cc(Br)ccc1F
230
+ [184] Cc1nc(-c2cc3c(s2)CCN(CCc2ccncc2)C3)cs1
231
+ [185] COc1ccc(NC(=O)CNc2ccc(F)cc2)c(OC)c1
232
+ [186] CNc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1-c1nc(-c2ccccc2)no1
233
+ [187] CC(=NNC(=O)CNc1cccc2ccccc12)c1cccc([N+](=O)O)c1
234
+ [188] CSC1CCCC(NC(=O)c2cc(C#N)cs2)C1
235
+ [189] CN(C)C(=O)CCCC(=O)NCC1CCC(C)(C)c2ccccc21
236
+ [190] O=C(CCCSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccc(F)cc1
237
+ [191] CC1CCc2sc(C(=O)OCC(=O)N3CCNC3=O)cc2C1
238
+ [192] CCn1cc(S(=O)(=O)N(C)Cc2ccnn2CC)cn1
239
+ [193] Cc1ccc(N2C(=O)SC(=Cc3ccccc3C)C2=O)c(C)c1
240
+ [194] CCN(CC(=O)N(C)C)C(C)C(C)C(=O)OC
241
+ [195] COc1ccc(OC)c(-c2cc(C(=O)N3CCCSCC3CN3CCCCC3)n(C)n2)c1
242
+ [196] COc1cc(C)c(C(C)NC(=O)c2cccnc2N2CCCC2)cc1OC
243
+ [197] CNC1c2cc3c(cc2S(=O)(=O)C(C)C1C)CCC3
244
+ [198] CC(=O)c1ccc(NC(=O)N2CCC3(CC2)N=C(c2ccccc2)C(c2ccccc2)=N3)cc1
245
+ [199] CCONC(=O)C1CSCN1C(=O)c1ccc(C(C)(C)C)cc1
246
+ [200] CC(OC(=O)c1cc2cc(F)ccc2oc1=O)c1ccccc1N(C)C
247
+ [201] CCOc1ccc(NC(=O)CSCc2cc(O)n[nH]2)cc1
248
+ [202] CN(C(=O)CCCCN)C1CCC(C)(C)CC1
249
+ [203] CCS(=O)C1CCCCC1Nc1ccc(F)cc1C#N
250
+ [204] CNS(=O)(=O)Cc1cccc(CNC(=O)c2cc(F)ccc2O)c1
251
+ [205] Cc1csc2nc(CN3CCCC(CNC(N)=O)C3)cc(=O)n12
252
+ [206] O=C1CC(c2ccc(F)c(Br)c2)c2ccc3ccccc3c2N1
253
+ [207] Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(Cc1ccccc1F)C1CC1
254
+ [208] CCC(C)c1ccccc1OCC(C)(C)C(=O)O
255
+ [209] COc1cccc(CNC(=O)COc2ccc(Cl)cc2C=O)c1
256
+ [210] CCNC1CCN(c2cccc(F)c2)C(C)C1C
257
+ [211] CN(C)CC1CCC(C)(C)C1N
258
+ [212] C=CCn1c(=O)c2c(nc3n2C(C)C(C)=NN3CC(N)=O)n(C)c1=O
259
+ [213] COC(=O)c1cc(OCC(=O)Nc2ccc(OC)cc2)c2cc(C)ccc2n1
260
+ [214] CCOC(=O)CC(C)C1CCCN(C(=O)c2cccc(-c3ccoc3)c2)C1
261
+ [215] CCCCCN(CC1CSc2ccccc21)C(C)C
262
+ [216] CCCN(CCC)C(=O)c1ccc[nH]c1=O
263
+ [217] CCC1(CC)CNC(C)CN1Cc1nccs1
264
+ [218] CSc1ccc(C(C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1
265
+ [219] Cc1ccc(NC(=O)COc2ccc(F)cc2)cc1S(C)(=O)=O
266
+ [220] CC(C1CC1)N(C(=O)NCC(c1cccs1)N1CCCC1)C1CC1
267
+ [221] Cc1cn2cc(NC(=O)C3COc4ccc(F)cc4C3)ccc2n1
268
+ [222] CCNC(=O)Nc1cccc(NC(=O)CC=Cc2ccc(C)cc2)c1
269
+ [223] Cc1ccc(O)c(CNC2CCCCC2OC2CCCC2)n1
270
+ [224] c1ccc(C2CC(NCC3CN(C4CC4)CCO3)c3ccccc3O2)cc1
271
+ [225] CC(NCCC(=O)N1CCN(c2ccccn2)CC1)C(C)(C)C
272
+ [226] Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1ccc(Br)cc1
273
+ [227] CNC(CC(C)CC(C)(C)C)c1ccc(F)c(C)c1
274
+ [228] O=C(Nc1ccccc1Br)C(=O)NC1CC1C1CCCCC1
275
+ [229] Cc1csc(CN(CCCO)c2ccccc2)n1
276
+ [230] CSC1CCCCN(Cc2cc(O)ccc2[N+](=O)O)C1
277
+ [231] CCC(CSC)NC(=O)Nc1c(C)n[nH]c1C
278
+ [232] O=C1N=C(O)C(=Cc2c[nH]c3ccccc23)C(=O)N1C1CCCCC1
279
+ [233] CCC(=O)N1CCCC2CN(Cc3cc4ccccc4s3)CCC21
280
+ [234] CCC1CN(C(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c2ccccc2O1
281
+ [235] Cc1cc(NC(=O)NC2CCCC(C(F)(F)F)C2)ccc1N(C)C
282
+ [236] CN1CCCC(NC(=O)N2CCC(CC(=O)O)CC2)C1
283
+ [237] CC(C)(O)CCOc1ccc(N)cc1Cl
284
+ [238] CC(C)CS(=O)(=O)CC(=O)Nc1cccc(C(=O)NC2CC2)c1
285
+ [239] CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCC(O)CC1
286
+ [240] CCCc1c(C)nn(C(=O)C(C#N)=NNc2ccccc2[N+](=O)O)c1C
287
+ [241] O=C(CN1C(=O)SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O)N1CCOCC1
288
+ [242] Cc1cccc(OCC(C)NC(=O)NCc2ncn(C)n2)c1
289
+ [243] CCn1ccnc(N2CCSC(C(C)C)C2)c1=O
290
+ [244] COc1ccccc1-n1cnnc1S(=O)Cc1csc(C)n1
291
+ [245] Cc1cc(N(C)Cc2cccs2)c(C(C)O)cc1F
292
+ [246] CN(C)c1cc(CNC(=O)CSC(C)(C)C)ccn1
293
+ [247] Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C1CCCN1C(=O)c1ccc(Cl)cc1
294
+ [248] CCOc1ccc2[nH]c(C3CC(O)C3)nc2n1
295
+ [249] Cc1nc(CN(C)CC2C(O)C(C)(C)OC2(C)C)cs1
296
+ [250] CCC(C)N1CCN(C(=O)CNC(C)(C)C)CC1
297
+ [251] CNC(=O)c1ccc(NC(=O)CC(C)CC(C)C)cc1
298
+ [252] CC(=O)N1CCN(Cc2cc(NC3CCOC3)ccn2)CC1
299
+ [253] CC(=O)c1ccc(C(=O)Nc2ccnn2C2CCCc3ccccc32)cc1
300
+ [254] Cc1noc(-c2ccnc(NCC(C)(O)CCC(C)C)c2)n1
301
+ [255] O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NCc1ccc2c(c1)OCO2
302
+ [256] CN1C(=O)C2(c3ccccc31)C(C(=O)NC1CCCCC1)CC1CCCN12
303
+ [257] CCOC(OCC)C(O)c1ccc(C)nc1
304
+ [258] CCCc1cc(=O)n2cc(C(=O)Nc3ccccc3)sc2n1
305
+ [259] COCCCNC(C(N)=O)c1ccccc1
306
+ [260] O=C(c1cccc([N+](=O)O)c1)C1C2C(=O)N(c3ccc(F)cc3)C(=O)C2C2C=Cc3ccccc3N21
307
+ [261] Cc1ccn2nc(NC(C)CS(C)(=O)=O)nc2c1
308
+ [262] Cc1cccc(Nc2ncnc(Nc3nccs3)c2[N+](=O)O)n1
309
+ [263] Cn1cc(C(=O)C=Cc2ccc(COc3ccc(F)cc3Cl)o2)cn1
310
+ [264] C#CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
311
+ [265] COc1cc(C2Nc3ccc(S(N)(=O)=O)cc3C3C=CCC32)ccc1O
312
+ [266] CC1=C(CC(=O)NCCC2=c3ccccc3=NC2)C(C)N(C)N1
313
+ [267] O=C(O)CC1CC2CCC(C1)N2CCc1ccncc1
314
+ [268] CC1CN(CC2CCCO2)CCC1=O
315
+ [269] COc1cccc(CC(NC(C)C)c2ccc(F)cn2)c1
316
+ [270] CNC(=O)NC(=O)C(C)SC(=S)N1CCCC1
317
+ [271] COc1ccccc1CNC(=O)Nc1ccc(OC)c(OC)c1
318
+ [272] CC(NC(=O)NCc1ccnc(OC(C)(C)C)c1)c1nc(C(C)(C)C)no1
319
+ [273] O=C(NCC1CC1c1ccccc1)C1(O)Cc2ccccc2C1
320
+ [274] O=C(CN1CCCCC1CO)c1ccco1
321
+ [275] Cc1nc(NC(=O)Cc2ccsc2)sc1C
322
+ [276] Cc1cc(C)c(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C)c1
323
+ [277] Cc1c(C(=O)N(C)Cc2ccc(F)cc2)[nH]c2c1C(=O)CCC2
324
+ [278] CC(CC(=O)NCC(c1ccccc1Cl)N1CCOCC1)c1ccccc1
325
+ [279] O=C(O)c1nnn(Cc2ccccc2Cl)c1-c1ccc(Cl)cc1
326
+ [280] Cc1ccc2nc(Cl)c(C3CC(c4cccs4)=NN3C(=O)CCCC(=O)O)cc2c1
327
+ [281] CCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(F)cc2Cl)cc1
328
+ [282] CN(C)C(=O)Sc1ccc(NC(=O)CC(O)c2ccccc2)cc1
329
+ [283] O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)c([N+](=O)O)c1
330
+ [284] O=C1CCCN1C1CCCN(S(=O)(=O)CCC2CC2)C1
331
+ [285] Cc1nc(NC(=O)C2OCC(=O)N(C)C2c2ccccc2)sc1C
332
+ [286] COc1ccc(F)c(-c2nc(COc3ccccc3C(N)=O)c(C)o2)c1
333
+ [287] COc1ccc2cc(C(C)N3CCN(C(=O)c4ccco4)CC3)ccc2c1
334
+ [288] CCC(CSC)NC(=O)NCCc1ccccc1C
335
+ [289] CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)cc1
336
+ [290] CN(C)c1ncc(-c2ccccc2)c(C2CCCN2S(=O)(=O)c2cn(C)cn2)n1
337
+ [291] c1ccc2c(c1)CC2CNc1ccc2nnc(C3CC3)n2n1
338
+ [292] CNc1cccc(CSc2nnnn2C2CC2)n1
339
+ [293] Cn1ncnc1NC(=O)NCCOc1ccc(C(F)(F)F)cc1
340
+ [294] Cc1cccc(OCC(C)NC(=O)CNC(=O)c2ccoc2C)c1
341
+ [295] CCC(=O)CC1CCC(C)C(C)C1
342
+ [296] CC(Cn1cc(Br)cn1)C(=O)Nc1cc(-c2ccccc2)n[nH]1
343
+ [297] CNC(=O)NCC(=O)N1CCCCC1CCOC(C)C
344
+ [298] Cc1cc(C(=O)N2CCC(CNC(=O)c3ccc(C(F)(F)F)cc3)CC2)no1
345
+ [299] CCC(OC(=O)C1CC(C)OC(C)C1)c1ccc(F)cc1
346
+ [300] CCc1nc(C(=O)N2CC(C)CCC2C)n[nH]1
347
+ [301] CC(N)C1CCCN(c2ccc(C(=O)N(C)C)nn2)C1
348
+ [302] Cc1cc(NC(=O)CNc2ccc(C(=O)N(C)C)c(C)c2)n(C(C)(C)C)n1
349
+ [303] C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc2ccccn12
350
+ [304] O=C(CCCSc1nc2ccccc2[nH]1)Nc1cccc2cccnc12
351
+ [305] O=C(NC1CCCC1)C1CCCNC1
352
+ [306] CC(C(=O)NCCOc1cccc(F)c1)n1cccn1
353
+ [307] C(#CCN1CCCC1)C=C(c1ccccc1)c1ccccc1
354
+ [308] COCC(C)CNc1ncnc(OC(C)C)c1N
355
+ [309] C1=CC2C=C(c3ccccc3)C3C=CC1C23
356
+ [310] O=C(CCc1ccc(F)cc1)Nc1cnn(CC2CC2)c1
357
+ [311] CCC(=O)NCC(=O)Nc1cc(C(F)(F)F)ccc1O
358
+ [312] O=C(NCC1(N2CCOCC2)CCCCC1)N(Cc1cccs1)C1CC1
359
+ [313] COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(CN2CCOCC2)cs1
360
+ [314] CC(C)(C)n1ncc2c(=O)[nH]c(N3CCCN(C4CCOCC4)CC3)nc21
361
+ [315] Cc1cc(SCc2nccn2C(F)F)ccc1N
362
+ [316] COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc(Br)c(F)c1
363
+ [317] NC(=O)c1ccccc1C=Cc1ccccc1
364
+ [318] O=c1c(=Cc2cc(Cl)ccc2O)sc2nc3ccccc3n12
365
+ [319] COc1ccc(NC(C)C(=O)Nc2ccc([N+](=O)O)cc2)c(OC)c1
366
+ [320] COc1ccc(-n2cnc3c(C)nc(Nc4cccc(C)c4)nc32)cc1
367
+ [321] CCN(C)c1cccc(NC(=O)NC(CO)c2ccc(Cl)c(F)c2)c1
368
+ [322] CC(C)N(C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O)c1ccccc1
369
+ [323] CNC1(C#N)CCCC(N(C)C2CCN(C)CC2)C1
370
+ [324] CC(NC(=O)C=Cc1ccccc1[N+](=O)O)c1ccc(F)c(F)c1
371
+ [325] C=CCOc1ccccc1NC(=O)c1cccc(N2CCCC2=O)c1
372
+ [326] CC(NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
373
+ [327] Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(C)C)cc4)no3)cnc21
374
+ [328] CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCCC2CCCC21
375
+ [329] Cc1cccc(CN(C)c2ncc(CNC(C)C)s2)n1
376
+ [330] CC(C=NNC(=O)c1c[nH]c2ccccc12)c1ccccc1
377
+ [331] COc1ccc(CN(CN2C(=O)CC2c2ccccc2)C2CC2)cc1
378
+ [332] CCc1cccc(C)c1NC(=O)C(C)ON=C(N)c1cccs1
379
+ [333] CNC1(C(=O)O)CCC(Oc2cc(C(C)C)ccc2C)C1
380
+ [334] COc1ccc(Cl)cc1NC(=O)CN1CCN(c2ccccc2F)C1=O
381
+ [335] Cc1oc2nc[nH]c(=O)c2c1C(=O)NC1CCCc2ccc(F)cc21
382
+ [336] CC12CC3CC(C)(C1)CC(Nc1nc(Cl)nc(Cl)n1)(C3)C2
383
+ [337] CC1CN(C(=O)CCc2cc(Cl)cs2)C(C)(C)CO1
384
+ [338] CCCC(C)C(=O)NCc1c(O)ccc2c1CCCC2
385
+ [339] CN(CC(=O)N1CCC(O)CC1)C(=O)c1c(Cl)cccc1Cl
386
+ [340] CCN(CCC#N)C(=O)Nc1ccccc1SC1CCCC1
387
+ [341] CNCc1csc(-c2ccc(OC)cc2)n1
388
+ [342] Cc1noc(C=Cc2ccc(S(=O)(=O)Nc3cccc(C#N)c3)s2)c1NC(=O)C1CC1
389
+ [343] Cc1cc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2C)c(C)s1
390
+ [344] CCN(C)c1ccc(C(=O)OCc2nnc(-c3cccc(C)c3)o2)cc1
391
+ [345] CSc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)s1
392
+ [346] COC(=O)c1cc(CNC(=O)C2CC2C)oc1C
393
+ [347] N#CC(NC(=O)CNc1cccc(F)c1)c1ccc(F)cc1F
394
+ [348] CC(N)C(=O)N(CC1CCN(Cc2ccccc2)C1)C(C)C
395
+ [349] Cc1nc2cc(C3CCCCN3C(=O)C3CCOC3)nn2c(O)c1C
396
+ [350] O=C(OCc1ccc([N+](=O)O)cc1)c1cccc(-n2cnnn2)c1
397
+ [351] CC(=O)Nc1ccc(NCc2c(C)nn(C)c2Oc2cccnc2)cc1
398
+ [352] COc1ccc(CS(=O)C(C)C(=O)N(C)c2ccccc2)c(Cl)c1
399
+ [353] Cc1ccc(SCCC(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1
400
+ [354] CC(CCCO)NC(=O)NC(C)c1nc(-c2cccc(F)c2)no1
401
+ [355] CC1=NC2=C(C(=O)CCC2)C(c2ccc3c(c2)OCO3)C1C(=O)OCC1CCCO1
402
+ [356] COc1ccccc1N1CCN(C2CCCN(C(=O)NCc3ccccc3)C2)CC1
403
+ [357] CCNCc1cc2c(cc1OCc1cncn1C)OCO2
404
+ [358] O=C(NCCc1ccccc1F)NC1CCc2ccccc21
405
+ [359] Cc1cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccc(Cl)cc2)CC3)no1
406
+ [360] CCNC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1C)N2
407
+ [361] CCC(Sc1nnc2cc(C)nc(C)n12)C(=O)c1ccccc1
408
+ [362] CC(=O)NC(CCC(=O)O)Cc1nc(C)ccc1O
409
+ [363] O=C(C1COc2ccccc2O1)N1CCC(CCOCc2ccc(F)cc2)CC1
410
+ [364] CC(=O)CC1CCCCCN1C(=O)CC(C)(C)C
411
+ [365] COCCn1ccnc1C1CCN(C(=O)C(C)n2cncn2)CC1
412
+ [366] Cc1ccc(C=NNc2ncnc3sccc23)cc1
413
+ [367] CCC(C)NC(=O)Nc1ccc(-c2noc(-c3cccc(C)c3)n2)cc1
414
+ [368] CC(NC(=O)CCCn1ccnn1)C(O)c1ccc(Br)cc1
415
+ [369] CCC(C)C(NC(N)=O)C(=O)Nc1ccc(N(C)C)nc1
416
+ [370] CCOc1ncnc2sc3c(c12)CCCC3
417
+ [371] Cc1nn(-c2ccc(F)cc2F)c(C)c1CN(C)C(C)CS(C)(=O)=O
418
+ [372] O=C(C1Cc2nc[nH]c2CN1)N1CCCN2CCCC2C1
419
+ [373] Cc1nn(CC(=O)N2CCCCCCC2)c(=O)c2ccccc12
420
+ [374] CCC(CC)c1nnc(NC(=O)CN(C)C(=O)c2ccc(Br)s2)s1
421
+ [375] CCC(N)Cc1ncc(-c2ccc(Cl)cc2)cn1
422
+ [376] C=CCOc1cccc(C=NNC(=O)c2c(C)nc3ccccn23)c1
423
+ [377] CNC(c1cc(C)ccc1F)C1CN2CCCC2CO1
424
+ [378] CCN(Cc1cccc(NS(=O)(=O)c2cc(F)ccc2C)c1)C(C)=O
425
+ [379] O=Cc1ccc(OCC2CCOC2)cn1
426
+ [380] CC1CCN(C2=NCCN2C(=O)c2ccc(C(F)(F)F)cc2)CC1
427
+ [381] CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=NS(=O)(=O)c1ccc(C)cc1
428
+ [382] CC(O)C(C)N1CCC(O)CC1
429
+ [383] CCC(NC(=O)Cc1c(C)nn(-c2ccccc2)c1C)C(=O)OC
430
+ [384] Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccccc1Cl
431
+ [385] Cc1nnc(CNCC2CN3CCCC3CO2)n1C
432
+ [386] O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cccc(Br)c1
433
+ [387] CC(NC(=O)CN1CCc2sccc2C1C)c1ccccc1
434
+ [388] CC1CCC(C(=O)NNC(=O)C2C=C(c3ccco3)N=N2)CC1
435
+ [389] Cc1nc(C(C)(C)NCC(=O)Nc2ccc(C(C)C)cc2)sc1C
436
+ [390] CCN1C(=O)SC(C(O)c2ccc(Cl)c([N+](=O)O)c2)C1=O
437
+ [391] C=CCn1c(N2CCN(C(=O)c3cccs3)CC2)nc2cc3c(cc2c1=O)OCCO3
438
+ [392] CC(NC(=O)c1ccc(C(N)=O)cn1)c1cccc(N2CCCC2)c1
439
+ [393] CC(C)NCc1c(OC(C)C(C)O)ccc2ccccc12
440
+ [394] C#CCNC(=O)C(C)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1
441
+ [395] NC(=O)CC1CCCN(CCCNC(=O)C(F)(F)F)C1
442
+ [396] Cc1cc2c(cc1C)OC(C(=O)NCc1nnc3ccccn13)C2
443
+ [397] O=C1C(=Cc2cccs2)SC(=S)N1c1ccccc1[N+](=O)O
444
+ [398] CCOC(C)c1noc(C(C)OC2CCCCCC2)n1
445
+ [399] Cc1ccc2c(c1)CCN2C(=O)NCC(=O)N(C)CCc1ccccn1
446
+ [400] CCc1cccc(NC(=O)C(C)n2nc(-c3ccc(C)cc3)ccc2=O)c1
447
+ [401] CC(C1CC1)N(C(=O)NC(CC(F)(F)F)c1ccc(F)cc1)C1CC1
448
+ [402] CCOC(=O)C1(C)CCN(C(=O)c2cc(-c3ccccc3)on2)CC1
449
+ [403] CCCC(C)CC(=O)NC(C)c1cccc(C#N)c1
450
+ [404] CCNC(CN1CCN2CCCC2C1)(C(=O)OC)C1CC1
451
+ [405] C#CC(CC)(CC)NC(=O)Cc1ccccc1C
452
+ [406] COc1ccc(C)cc1C(O)CN1CCN(c2nccs2)CC1
453
+ [407] CC(CC(=O)N1CCCCC1CN1CCCC1=O)Cc1ccc(Cl)cc1
454
+ [408] Cn1c(N2CCN(CC(O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O
455
+ [409] Cc1ccccc1C(=O)NC1CCN(CC(=O)NC(C)C(C)C)CC1
456
+ [410] CC1CCCN(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)C1
457
+ [411] CSCC(C)N(C)C(=O)NC1CCC(C)CC1C
458
+ [412] Cc1cc(C)c(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)c(C)c1
459
+ [413] CCc1c2n(c3ccc(C)cc13)CCNC2C
460
+ [414] CCNC(=O)c1ccc(NC(=O)NC(C)c2ccc(Cl)s2)cc1
461
+ [415] Cc1cc(C2(C)NC(=O)N(Cc3c(C#N)c(C)nn3-c3ccccc3)C2=O)c(C)o1
462
+ [416] CC(C)CN1C(=O)C(=CNc2ccc(OC(F)(F)F)cc2)C(=O)NC1=S
463
+ [417] O=C(Cc1ccc(F)cc1)NCCNC(=O)c1[nH]nc2c1COCC2
464
+ [418] COc1ccc(NC(C)CC(C)C)c([N+](=O)O)c1
465
+ [419] CC1=NC(CN(C)CC2C(C(=O)N3CCN(C4CCCCC4)CC3)N=C3C=CC=CN32)N=C1
466
+ [420] Cc1ncn(CC(C)NC(c2ccccc2)c2ccc(F)cc2)c1C
467
+ [421] CCCN1CCCC2(CCN(c3ccc(C(=O)O)cn3)C2)C1=O
468
+ [422] C=CCN(Cc1ncn(-c2ccccc2)n1)Cc1ccc(Cl)s1
469
+ [423] CC12CC(=O)C3(F)C(CCC4=CC(=O)CCC43C)C1CCC(=O)O2
470
+ [424] COc1ccccc1-c1nnc(SCc2cc(=O)n3ccsc3n2)n1N
471
+ [425] O=C(CN1C(=O)CNC1=O)NC1CN(Cc2ncc[nH]2)CC1C1CC1
472
+ [426] COC(=O)c1c(NC(=O)NN=Cc2cccc(OC)c2OC)sc2c1CCCC2
473
+ [427] COc1ccc(Br)cc1C=C1C(=O)NC(=S)N(c2ccccc2)C1=O
474
+ [428] COC(=O)C1CCCCCC1NC(=O)Nc1ccc(C)cc1F
475
+ [429] Cc1cc(C)n(CC(C)CNC(=O)Nc2ccc(S(C)=O)cc2)n1
476
+ [430] O=S(=O)(Nc1ccc(OC(F)F)cc1)c1ccccc1C(F)(F)F
477
+ [431] CC(C)C(CO)Nc1ccc(N)cc1Br
478
+ [432] C=C(Br)CN(C)C1CCN(Cc2ccccc2)CC1C
479
+ [433] CCN1C(=O)C(=c2sc3nc(-c4cccnc4)nn3c2=O)c2cc(Br)ccc21
480
+ [434] Cn1cc(NCc2nnc(-c3ccccc3Br)o2)cn1
481
+ [435] COc1ccc(NC(=O)C2(c3cccc(F)c3)CCCC2)c(OC)c1
482
+ [436] CCNC1(C(=O)OC)CCC(n2cc(C)cn2)C1
483
+ [437] CCC(C)C1(N)CCCCC1
484
+ [438] CCC(=O)N1CCCC(C(=O)N2CC3CCCC3C2)C1
485
+ [439] CCC(Cc1ccccc1)NCc1cnc(-c2ccccn2)s1
486
+ [440] CC1CCN(S(=O)(=O)c2cccc(Br)c2)CC1O
487
+ [441] COCC1CCCN(C(=O)C(=O)Nc2cc(F)ccc2C)C1
488
+ [442] CC1CCC2=C3C(=O)N=C(CN4CCC(C(N)=O)CC4)N=C3SC2C1
489
+ [443] Cc1ccc(C(N)=O)cc1NC(=O)C(=O)NC1CCCC1CCC(C)C
490
+ [444] CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1
491
+ [445] O=C(Nc1ccc(N2CCCC2=O)cc1)C(O)c1ccccc1
492
+ [446] Cc1cc(Cl)ccc1S(=O)(=O)NCC(=O)NCC(C)C
493
+ [447] Cc1ccc(S(=O)(=O)N=C(O)COCC2CC2)c(Br)c1
494
+ [448] c1ccc(Cn2ccnc2C2CCCN(c3ncnc4c3CCC4)C2)cc1
495
+ [449] CCN(Cc1cc2c(cc1Cl)OCO2)CC1CCN(C2CCN(C)CC2)CC1
496
+ [450] Cc1nc(C)c(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)s1
497
+ [451] CCC1C(=O)NCCN1Cc1cc(=O)oc2c(C)c(O)ccc12
498
+ [452] Cn1c(SCc2cn3ccsc3n2)nnc1N1CCOCC1
499
+ [453] COCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccc(Br)cc1
500
+ [454] CCOC1CC(N)C1Nc1ccc(C(=O)OC)c(F)c1F
501
+ [455] CCOc1cccc(CN2CCNCC2)c1
502
+ [456] CCOC(=O)Cc1ccc(NC(=O)n2ncc3ccccc32)cc1
503
+ [457] Cc1cn2c(=O)c(C(=O)N(C)Cc3ccc(F)cc3F)cnc2s1
504
+ [458] CC(=O)Nc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1
505
+ [459] CNC1(CO)CCCC1CCN(C)C1CCCN(C)C1
506
+ [460] CC(Sc1nc(C(C)C)n[nH]1)C(=O)N(C)c1ccccc1
507
+ [461] CC(C(=O)Nc1nc(-c2ccccc2Cl)co1)N1C(=O)c2ccccc2C1=O
508
+ [462] C=CCC1=C2CCCCC2CCC1=O
509
+ [463] COc1ccc(C(=O)NCCN(C(C)C)C(C)C)c(O)c1
510
+ [464] CCc1ccc(OCC(=O)NC(C)C2CC2)cc1
511
+ [465] COc1ccc(C=C2SC(=N)NC2=O)cc1OCc1ccccc1
512
+ [466] Cc1ccc(NC(=O)NCc2nc(-c3ccccc3C)oc2C)cc1
513
+ [467] O=C(CCC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccs1
514
+ [468] CC1COCCN1C(=O)NC1CCCc2ccc(F)cc21
515
+ [469] Cc1nn(Cc2nc3c4cnn(C)c4ncn3n2)c(C)c1Cl
516
+ [470] CC(NC(=O)c1ccc([N+](=O)O)o1)c1ccc(Cl)s1
517
+ [471] CCOCC1CCN(C(=O)c2cc(-c3ccc(Cl)s3)on2)C1
518
+ [472] CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(CCc3ccc(O)c(O)c3)c(=O)c21
519
+ [473] C=CC(=O)NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl
520
+ [474] CC1CCCN(C(C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1
521
+ [475] CCC(C)NC(=O)NC1CCN(C(=O)CCc2ccccc2)C1
522
+ [476] CC1CCCN(CCCNC(=O)CN2C(=O)NC(=O)C2(C)C)C1
523
+ [477] CC(C)CC(C)NC1CCN(c2ccccn2)C1
524
+ [478] CC1CCCN(C(=O)NC(C)c2cccc(C#N)c2)C1
525
+ [479] O=C(CN1CCCC(c2nc3ccccc3s2)C1)N1CCN(c2ncccn2)CC1
526
+ [480] COCCNCc1cn(C(C)C(C)O)nn1
527
+ [481] C=CCSC1=NC(=O)C2C(=N1)N=C(C)C(=C(O)OC)C2c1cccc(F)c1
528
+ [482] COc1nc2ccccc2nc1C(=O)Nc1ccc(C(C)C)cc1
529
+ [483] CC1(C)C(=O)NC(=O)CN1Cc1cccc(N)n1
530
+ [484] CC1CC(c2nc(-c3cccc(Br)c3)cs2)CCO1
531
+ [485] OCCNc1nc(N2CCCCC2)nc2c1cnn2-c1ccc(F)cc1
532
+ [486] COC(=O)CC(NC(=O)C1CCCc2ccccc21)C1CC1
533
+ [487] CS(=O)(=O)C1CCCC(SCCCO)C1
534
+ [488] CC(CC1CC1)NC(=O)c1cccn1CC(=O)O
535
+ [489] CC(C)(C)NCc1cccc(Oc2ncccn2)c1
536
+ [490] CCC1(CC)C(=O)C(C#N)CN1C(=O)OC(C)(C)C
537
+ [491] CCCC1CN(Cc2nc(C)c(C)s2)C(C(C)(C)C)CN1
538
+ [492] O=C(O)c1ccc(C(F)(F)F)nc1SC1CCOCC1
539
+ [493] COc1ncc(C(O)c2nccs2)cn1
540
+ [494] CCSC1=NC(=O)C2C(=N1)NC(=O)CC2C(=O)Nc1ccc(Br)cc1C
541
+ [495] COc1ccc(C(CC(=O)N(C)C2CCCC(C)C2)NC(C)=O)cc1
542
+ [496] Cc1noc(C)c1C(C)NC(=O)Nc1cc(F)ccc1OC(C)C
543
+ [497] COc1ccc(Br)cc1C1CCCN1C(=O)CSc1ccc([N+](=O)O)cc1
544
+ [498] COCCCC1CCCCN1C(=O)c1cc(C)nc2cc(F)ccc12
545
+ [499] CC(O)CN(C)C(=O)NC(C)CC(=O)Nc1cccc(N2CCCC2)c1
546
+ valid: 100.000%, unique: 100.000%, abs unique: 100.000%
547
+ novelty: 92.800%, abs novelty: 92.800%
548
+ generated_latent (500, 6156)
549
+ Save generated latent to results_manipulation/zinc250k/contrastive_SSL_02_Direction_Embedding_01/10_500_random_1_2_1_1/generated_latent_z.npy.
550
+ validity: mean=100.00%,sd=0.00%, vals=[100.0]
551
+ novelty: mean=92.80%, sd=0.00%, vals=[92.8]
552
+ uniqueness: mean=100.00%, sd=0.00%, vals=[100.0]
553
+ abs_novelty: mean=92.80%, sd=0.00%, vals=[92.8]
554
+ abs_uniqueness: mean=100.00%, sd=0.00%, vals=[100.0]
555
+ Task random generation done! Time 122.50 seconds, Data: Tue Aug 23 10:43:04 2022
556
+ alpha_list [-3.0, -2.7, -2.4, -2.1, -1.8, -1.5, -1.2000000000000002, -0.8999999999999999, -0.6000000000000001, -0.30000000000000027, 0.0, 0.2999999999999998, 0.5999999999999996, 0.8999999999999999, 1.2000000000000002, 1.5, 1.7999999999999998, 2.0999999999999996, 2.3999999999999995, 2.7, 3.0]
557
+
558
  0%| | 0/20 [00:00<?, ?it/s]epoch: 0 loss: 3.002950247260885
559
+ epoch: 1 loss: 3.155288794661711
560
+
561
  10%|█ | 2/20 [00:00<00:01, 14.87it/s]epoch: 2 loss: 3.0575443729005176
562
+ epoch: 3 loss: 3.004052042140879
563
+
564
  20%|██ | 4/20 [00:00<00:01, 15.44it/s]epoch: 4 loss: 2.977499076500684
565
+ epoch: 5 loss: 2.963740415598661
566
+
567
  30%|███ | 6/20 [00:00<00:00, 15.88it/s]epoch: 6 loss: 2.956249187412404
568
+ epoch: 7 loss: 2.9519076816754533
569
+
570
  40%|████ | 8/20 [00:00<00:00, 16.21it/s]epoch: 8 loss: 2.949221976455405
571
+ epoch: 9 loss: 2.9474534414127334
572
+
573
  50%|█████ | 10/20 [00:00<00:00, 16.43it/s]epoch: 10 loss: 2.9463034663571372
574
+ epoch: 11 loss: 2.9453979752127495
575
+
576
  60%|██████ | 12/20 [00:00<00:00, 16.61it/s]epoch: 12 loss: 2.94465815769522
577
+ epoch: 13 loss: 2.944128235150139
578
+
579
  70%|███████ | 14/20 [00:00<00:00, 16.73it/s]epoch: 14 loss: 2.9435935788230028
580
+ epoch: 15 loss: 2.9431632965424264
581
+
582
  80%|████████ | 16/20 [00:00<00:00, 16.82it/s]epoch: 16 loss: 2.942679447607199
583
+ epoch: 17 loss: 2.942361972406868
584
+
585
  90%|█████████ | 18/20 [00:01<00:00, 16.88it/s]epoch: 18 loss: 2.9420794864846544
586
+ epoch: 19 loss: 2.941760705867848
587
+
588
+
589
+ direction basis list: torch.Size([10, 6156])
590
+ tensor([[-0.1327, 0.1447, -0.0774, ..., -0.0239, -0.1237, 0.1647],
591
+ [-0.1214, 0.0179, 0.0742, ..., 0.0780, 0.0612, -0.1936],
592
+ [ 0.0748, 0.0437, -0.0242, ..., -0.0274, -0.1075, -0.0559],
593
+ ...,
594
+ [ 0.0448, -0.0289, -0.0009, ..., -0.0889, -0.0435, 0.1790],
595
+ [ 0.1307, -0.0305, 0.0147, ..., -0.1789, -0.0765, -0.0521],
596
+ [-0.0807, 0.1082, -0.0703, ..., -0.2297, -0.0059, -0.0228]],
597
+ device='cuda:0')
598
+ sigma_diag (6156,)
599
+ valid direction index [0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
600
+ invalid count: 55
601
+ (2, 0) tanimoto direction-0 success ratio: 75.55555555555556
602
+ (2, 0.2) tanimoto direction-0 success ratio: 77.77777777777777
603
+ (3, 0) tanimoto direction-0 success ratio: 40.0
604
+ (3, 0.2) tanimoto direction-0 success ratio: 42.22222222222222
605
+ (4, 0) tanimoto direction-0 success ratio: 15.555555555555555
606
+ (4, 0.2) tanimoto direction-0 success ratio: 17.77777777777778
607
+ (5, 0) tanimoto direction-0 success ratio: 6.666666666666667
608
+ (5, 0.2) tanimoto direction-0 success ratio: 8.88888888888889
609
+ invalid count: 55
610
+ (2, 0) tanimoto direction-1 success ratio: 77.77777777777777
611
+ (2, 0.2) tanimoto direction-1 success ratio: 82.22222222222223
612
+ (3, 0) tanimoto direction-1 success ratio: 42.22222222222222
613
+ (3, 0.2) tanimoto direction-1 success ratio: 46.666666666666664
614
+ (4, 0) tanimoto direction-1 success ratio: 24.444444444444443
615
+ (4, 0.2) tanimoto direction-1 success ratio: 28.88888888888889
616
+ (5, 0) tanimoto direction-1 success ratio: 4.444444444444445
617
+ (5, 0.2) tanimoto direction-1 success ratio: 8.88888888888889
618
+ invalid count: 55
619
+ (2, 0) tanimoto direction-2 success ratio: 75.55555555555556
620
+ (2, 0.2) tanimoto direction-2 success ratio: 75.55555555555556
621
+ (3, 0) tanimoto direction-2 success ratio: 46.666666666666664
622
+ (3, 0.2) tanimoto direction-2 success ratio: 46.666666666666664
623
+ (4, 0) tanimoto direction-2 success ratio: 20.0
624
+ (4, 0.2) tanimoto direction-2 success ratio: 20.0
625
+ (5, 0) tanimoto direction-2 success ratio: 6.666666666666667
626
+ (5, 0.2) tanimoto direction-2 success ratio: 6.666666666666667
627
+ invalid count: 55
628
+ (2, 0) tanimoto direction-3 success ratio: 82.22222222222223
629
+ (2, 0.2) tanimoto direction-3 success ratio: 93.33333333333333
630
+ (3, 0) tanimoto direction-3 success ratio: 44.44444444444444
631
+ (3, 0.2) tanimoto direction-3 success ratio: 55.55555555555556
632
+ (4, 0) tanimoto direction-3 success ratio: 17.77777777777778
633
+ (4, 0.2) tanimoto direction-3 success ratio: 28.88888888888889
634
+ (5, 0) tanimoto direction-3 success ratio: 6.666666666666667
635
+ (5, 0.2) tanimoto direction-3 success ratio: 17.77777777777778
636
+ invalid count: 55
637
+ (2, 0) tanimoto direction-4 success ratio: 82.22222222222223
638
+ (2, 0.2) tanimoto direction-4 success ratio: 84.44444444444444
639
+ (3, 0) tanimoto direction-4 success ratio: 40.0
640
+ (3, 0.2) tanimoto direction-4 success ratio: 42.22222222222222
641
+ (4, 0) tanimoto direction-4 success ratio: 15.555555555555555
642
+ (4, 0.2) tanimoto direction-4 success ratio: 17.77777777777778
643
+ (5, 0) tanimoto direction-4 success ratio: 8.88888888888889
644
+ (5, 0.2) tanimoto direction-4 success ratio: 11.11111111111111
645
+ invalid count: 55
646
+ (2, 0) tanimoto direction-5 success ratio: 68.88888888888889
647
+ (2, 0.2) tanimoto direction-5 success ratio: 73.33333333333333
648
+ (3, 0) tanimoto direction-5 success ratio: 35.55555555555556
649
+ (3, 0.2) tanimoto direction-5 success ratio: 40.0
650
+ (4, 0) tanimoto direction-5 success ratio: 11.11111111111111
651
+ (4, 0.2) tanimoto direction-5 success ratio: 15.555555555555555
652
+ (5, 0) tanimoto direction-5 success ratio: 0.0
653
+ (5, 0.2) tanimoto direction-5 success ratio: 4.444444444444445
654
+ invalid count: 55
655
+ (2, 0) tanimoto direction-6 success ratio: 75.55555555555556
656
+ (2, 0.2) tanimoto direction-6 success ratio: 77.77777777777777
657
+ (3, 0) tanimoto direction-6 success ratio: 55.55555555555556
658
+ (3, 0.2) tanimoto direction-6 success ratio: 57.77777777777778
659
+ (4, 0) tanimoto direction-6 success ratio: 20.0
660
+ (4, 0.2) tanimoto direction-6 success ratio: 22.22222222222222
661
+ (5, 0) tanimoto direction-6 success ratio: 4.444444444444445
662
+ (5, 0.2) tanimoto direction-6 success ratio: 6.666666666666667
663
+ invalid count: 55
664
+ (2, 0) tanimoto direction-7 success ratio: 68.88888888888889
665
+ (2, 0.2) tanimoto direction-7 success ratio: 71.11111111111111
666
+ (3, 0) tanimoto direction-7 success ratio: 44.44444444444444
667
+ (3, 0.2) tanimoto direction-7 success ratio: 46.666666666666664
668
+ (4, 0) tanimoto direction-7 success ratio: 15.555555555555555
669
+ (4, 0.2) tanimoto direction-7 success ratio: 17.77777777777778
670
+ (5, 0) tanimoto direction-7 success ratio: 8.88888888888889
671
+ (5, 0.2) tanimoto direction-7 success ratio: 11.11111111111111
672
+ invalid count: 55
673
+ (2, 0) tanimoto direction-8 success ratio: 68.88888888888889
674
+ (2, 0.2) tanimoto direction-8 success ratio: 75.55555555555556
675
+ (3, 0) tanimoto direction-8 success ratio: 42.22222222222222
676
+ (3, 0.2) tanimoto direction-8 success ratio: 48.888888888888886
677
+ (4, 0) tanimoto direction-8 success ratio: 24.444444444444443
678
+ (4, 0.2) tanimoto direction-8 success ratio: 31.11111111111111
679
+ (5, 0) tanimoto direction-8 success ratio: 8.88888888888889
680
+ (5, 0.2) tanimoto direction-8 success ratio: 13.333333333333334
681
+ invalid count: 55
682
+ (2, 0) tanimoto direction-9 success ratio: 64.44444444444444
683
+ (2, 0.2) tanimoto direction-9 success ratio: 71.11111111111111
684
+ (3, 0) tanimoto direction-9 success ratio: 31.11111111111111
685
+ (3, 0.2) tanimoto direction-9 success ratio: 37.77777777777778
686
+ (4, 0) tanimoto direction-9 success ratio: 8.88888888888889
687
+ (4, 0.2) tanimoto direction-9 success ratio: 15.555555555555555
688
+ (5, 0) tanimoto direction-9 success ratio: 2.2222222222222223
689
+ (5, 0.2) tanimoto direction-9 success ratio: 6.666666666666667
690
+ invalid count: 55
691
+ (2, 0) MolLogP direction-0 success ratio: 44.44444444444444
692
+ (2, 0.2) MolLogP direction-0 success ratio: 51.111111111111114
693
+ (3, 0) MolLogP direction-0 success ratio: 8.88888888888889
694
+ (3, 0.2) MolLogP direction-0 success ratio: 15.555555555555555
695
+ (4, 0) MolLogP direction-0 success ratio: 0.0
696
+ (4, 0.2) MolLogP direction-0 success ratio: 6.666666666666667
697
+ (5, 0) MolLogP direction-0 success ratio: 0.0
698
+ (5, 0.2) MolLogP direction-0 success ratio: 6.666666666666667
699
+ invalid count: 55
700
+ (2, 0) MolLogP direction-1 success ratio: 44.44444444444444
701
+ (2, 0.2) MolLogP direction-1 success ratio: 48.888888888888886
702
+ (3, 0) MolLogP direction-1 success ratio: 8.88888888888889
703
+ (3, 0.2) MolLogP direction-1 success ratio: 13.333333333333334
704
+ (4, 0) MolLogP direction-1 success ratio: 6.666666666666667
705
+ (4, 0.2) MolLogP direction-1 success ratio: 11.11111111111111
706
+ (5, 0) MolLogP direction-1 success ratio: 0.0
707
+ (5, 0.2) MolLogP direction-1 success ratio: 4.444444444444445
708
+ invalid count: 55
709
+ (2, 0) MolLogP direction-2 success ratio: 48.888888888888886
710
+ (2, 0.2) MolLogP direction-2 success ratio: 51.111111111111114
711
+ (3, 0) MolLogP direction-2 success ratio: 20.0
712
+ (3, 0.2) MolLogP direction-2 success ratio: 22.22222222222222
713
+ (4, 0) MolLogP direction-2 success ratio: 0.0
714
+ (4, 0.2) MolLogP direction-2 success ratio: 2.2222222222222223
715
+ (5, 0) MolLogP direction-2 success ratio: 0.0
716
+ (5, 0.2) MolLogP direction-2 success ratio: 2.2222222222222223
717
+ invalid count: 55
718
+ (2, 0) MolLogP direction-3 success ratio: 60.0
719
+ (2, 0.2) MolLogP direction-3 success ratio: 62.22222222222222
720
+ (3, 0) MolLogP direction-3 success ratio: 22.22222222222222
721
+ (3, 0.2) MolLogP direction-3 success ratio: 24.444444444444443
722
+ (4, 0) MolLogP direction-3 success ratio: 8.88888888888889
723
+ (4, 0.2) MolLogP direction-3 success ratio: 11.11111111111111
724
+ (5, 0) MolLogP direction-3 success ratio: 4.444444444444445
725
+ (5, 0.2) MolLogP direction-3 success ratio: 6.666666666666667
726
+ invalid count: 55
727
+ (2, 0) MolLogP direction-4 success ratio: 57.77777777777778
728
+ (2, 0.2) MolLogP direction-4 success ratio: 62.22222222222222
729
+ (3, 0) MolLogP direction-4 success ratio: 15.555555555555555
730
+ (3, 0.2) MolLogP direction-4 success ratio: 20.0
731
+ (4, 0) MolLogP direction-4 success ratio: 0.0
732
+ (4, 0.2) MolLogP direction-4 success ratio: 4.444444444444445
733
+ (5, 0) MolLogP direction-4 success ratio: 0.0
734
+ (5, 0.2) MolLogP direction-4 success ratio: 4.444444444444445
735
+ invalid count: 55
736
+ (2, 0) MolLogP direction-5 success ratio: 46.666666666666664
737
+ (2, 0.2) MolLogP direction-5 success ratio: 48.888888888888886
738
+ (3, 0) MolLogP direction-5 success ratio: 13.333333333333334
739
+ (3, 0.2) MolLogP direction-5 success ratio: 15.555555555555555
740
+ (4, 0) MolLogP direction-5 success ratio: 2.2222222222222223
741
+ (4, 0.2) MolLogP direction-5 success ratio: 4.444444444444445
742
+ (5, 0) MolLogP direction-5 success ratio: 0.0
743
+ (5, 0.2) MolLogP direction-5 success ratio: 2.2222222222222223
744
+ invalid count: 55
745
+ (2, 0) MolLogP direction-6 success ratio: 37.77777777777778
746
+ (2, 0.2) MolLogP direction-6 success ratio: 37.77777777777778
747
+ (3, 0) MolLogP direction-6 success ratio: 17.77777777777778
748
+ (3, 0.2) MolLogP direction-6 success ratio: 17.77777777777778
749
+ (4, 0) MolLogP direction-6 success ratio: 6.666666666666667
750
+ (4, 0.2) MolLogP direction-6 success ratio: 6.666666666666667
751
+ (5, 0) MolLogP direction-6 success ratio: 0.0
752
+ (5, 0.2) MolLogP direction-6 success ratio: 0.0
753
+ invalid count: 55
754
+ (2, 0) MolLogP direction-7 success ratio: 42.22222222222222
755
+ (2, 0.2) MolLogP direction-7 success ratio: 48.888888888888886
756
+ (3, 0) MolLogP direction-7 success ratio: 20.0
757
+ (3, 0.2) MolLogP direction-7 success ratio: 26.666666666666668
758
+ (4, 0) MolLogP direction-7 success ratio: 4.444444444444445
759
+ (4, 0.2) MolLogP direction-7 success ratio: 11.11111111111111
760
+ (5, 0) MolLogP direction-7 success ratio: 0.0
761
+ (5, 0.2) MolLogP direction-7 success ratio: 6.666666666666667
762
+ invalid count: 55
763
+ (2, 0) MolLogP direction-8 success ratio: 35.55555555555556
764
+ (2, 0.2) MolLogP direction-8 success ratio: 40.0
765
+ (3, 0) MolLogP direction-8 success ratio: 11.11111111111111
766
+ (3, 0.2) MolLogP direction-8 success ratio: 15.555555555555555
767
+ (4, 0) MolLogP direction-8 success ratio: 0.0
768
+ (4, 0.2) MolLogP direction-8 success ratio: 4.444444444444445
769
+ (5, 0) MolLogP direction-8 success ratio: 0.0
770
+ (5, 0.2) MolLogP direction-8 success ratio: 4.444444444444445
771
+ invalid count: 55
772
+ (2, 0) MolLogP direction-9 success ratio: 48.888888888888886
773
+ (2, 0.2) MolLogP direction-9 success ratio: 57.77777777777778
774
+ (3, 0) MolLogP direction-9 success ratio: 15.555555555555555
775
+ (3, 0.2) MolLogP direction-9 success ratio: 24.444444444444443
776
+ (4, 0) MolLogP direction-9 success ratio: 4.444444444444445
777
+ (4, 0.2) MolLogP direction-9 success ratio: 13.333333333333334
778
+ (5, 0) MolLogP direction-9 success ratio: 0.0
779
+ (5, 0.2) MolLogP direction-9 success ratio: 6.666666666666667
780
+ invalid count: 55
781
+ (2, 0) TPSA direction-0 success ratio: 55.55555555555556
782
+ (2, 0.2) TPSA direction-0 success ratio: 55.55555555555556
783
+ (3, 0) TPSA direction-0 success ratio: 20.0
784
+ (3, 0.2) TPSA direction-0 success ratio: 20.0
785
+ (4, 0) TPSA direction-0 success ratio: 11.11111111111111
786
+ (4, 0.2) TPSA direction-0 success ratio: 11.11111111111111
787
+ (5, 0) TPSA direction-0 success ratio: 6.666666666666667
788
+ (5, 0.2) TPSA direction-0 success ratio: 6.666666666666667
789
+ invalid count: 55
790
+ (2, 0) TPSA direction-1 success ratio: 57.77777777777778
791
+ (2, 0.2) TPSA direction-1 success ratio: 60.0
792
+ (3, 0) TPSA direction-1 success ratio: 22.22222222222222
793
+ (3, 0.2) TPSA direction-1 success ratio: 24.444444444444443
794
+ (4, 0) TPSA direction-1 success ratio: 6.666666666666667
795
+ (4, 0.2) TPSA direction-1 success ratio: 8.88888888888889
796
+ (5, 0) TPSA direction-1 success ratio: 0.0
797
+ (5, 0.2) TPSA direction-1 success ratio: 2.2222222222222223
798
+ invalid count: 55
799
+ (2, 0) TPSA direction-2 success ratio: 60.0
800
+ (2, 0.2) TPSA direction-2 success ratio: 60.0
801
+ (3, 0) TPSA direction-2 success ratio: 31.11111111111111
802
+ (3, 0.2) TPSA direction-2 success ratio: 31.11111111111111
803
+ (4, 0) TPSA direction-2 success ratio: 6.666666666666667
804
+ (4, 0.2) TPSA direction-2 success ratio: 6.666666666666667
805
+ (5, 0) TPSA direction-2 success ratio: 0.0
806
+ (5, 0.2) TPSA direction-2 success ratio: 0.0
807
+ invalid count: 55
808
+ (2, 0) TPSA direction-3 success ratio: 60.0
809
+ (2, 0.2) TPSA direction-3 success ratio: 64.44444444444444
810
+ (3, 0) TPSA direction-3 success ratio: 22.22222222222222
811
+ (3, 0.2) TPSA direction-3 success ratio: 26.666666666666668
812
+ (4, 0) TPSA direction-3 success ratio: 8.88888888888889
813
+ (4, 0.2) TPSA direction-3 success ratio: 13.333333333333334
814
+ (5, 0) TPSA direction-3 success ratio: 4.444444444444445
815
+ (5, 0.2) TPSA direction-3 success ratio: 8.88888888888889
816
+ invalid count: 55
817
+ (2, 0) TPSA direction-4 success ratio: 60.0
818
+ (2, 0.2) TPSA direction-4 success ratio: 62.22222222222222
819
+ (3, 0) TPSA direction-4 success ratio: 17.77777777777778
820
+ (3, 0.2) TPSA direction-4 success ratio: 20.0
821
+ (4, 0) TPSA direction-4 success ratio: 4.444444444444445
822
+ (4, 0.2) TPSA direction-4 success ratio: 6.666666666666667
823
+ (5, 0) TPSA direction-4 success ratio: 0.0
824
+ (5, 0.2) TPSA direction-4 success ratio: 2.2222222222222223
825
+ invalid count: 55
826
+ (2, 0) TPSA direction-5 success ratio: 57.77777777777778
827
+ (2, 0.2) TPSA direction-5 success ratio: 57.77777777777778
828
+ (3, 0) TPSA direction-5 success ratio: 24.444444444444443
829
+ (3, 0.2) TPSA direction-5 success ratio: 24.444444444444443
830
+ (4, 0) TPSA direction-5 success ratio: 6.666666666666667
831
+ (4, 0.2) TPSA direction-5 success ratio: 6.666666666666667
832
+ (5, 0) TPSA direction-5 success ratio: 0.0
833
+ (5, 0.2) TPSA direction-5 success ratio: 0.0
834
+ invalid count: 55
835
+ (2, 0) TPSA direction-6 success ratio: 57.77777777777778
836
+ (2, 0.2) TPSA direction-6 success ratio: 57.77777777777778
837
+ (3, 0) TPSA direction-6 success ratio: 37.77777777777778
838
+ (3, 0.2) TPSA direction-6 success ratio: 37.77777777777778
839
+ (4, 0) TPSA direction-6 success ratio: 13.333333333333334
840
+ (4, 0.2) TPSA direction-6 success ratio: 13.333333333333334
841
+ (5, 0) TPSA direction-6 success ratio: 0.0
842
+ (5, 0.2) TPSA direction-6 success ratio: 0.0
843
+ invalid count: 55
844
+ (2, 0) TPSA direction-7 success ratio: 46.666666666666664
845
+ (2, 0.2) TPSA direction-7 success ratio: 48.888888888888886
846
+ (3, 0) TPSA direction-7 success ratio: 24.444444444444443
847
+ (3, 0.2) TPSA direction-7 success ratio: 26.666666666666668
848
+ (4, 0) TPSA direction-7 success ratio: 6.666666666666667
849
+ (4, 0.2) TPSA direction-7 success ratio: 8.88888888888889
850
+ (5, 0) TPSA direction-7 success ratio: 0.0
851
+ (5, 0.2) TPSA direction-7 success ratio: 2.2222222222222223
852
+ invalid count: 55
853
+ (2, 0) TPSA direction-8 success ratio: 40.0
854
+ (2, 0.2) TPSA direction-8 success ratio: 40.0
855
+ (3, 0) TPSA direction-8 success ratio: 15.555555555555555
856
+ (3, 0.2) TPSA direction-8 success ratio: 15.555555555555555
857
+ (4, 0) TPSA direction-8 success ratio: 6.666666666666667
858
+ (4, 0.2) TPSA direction-8 success ratio: 6.666666666666667
859
+ (5, 0) TPSA direction-8 success ratio: 0.0
860
+ (5, 0.2) TPSA direction-8 success ratio: 0.0
861
+ invalid count: 55
862
+ (2, 0) TPSA direction-9 success ratio: 57.77777777777778
863
+ (2, 0.2) TPSA direction-9 success ratio: 60.0
864
+ (3, 0) TPSA direction-9 success ratio: 24.444444444444443
865
+ (3, 0.2) TPSA direction-9 success ratio: 26.666666666666668
866
+ (4, 0) TPSA direction-9 success ratio: 8.88888888888889
867
+ (4, 0.2) TPSA direction-9 success ratio: 11.11111111111111
868
+ (5, 0) TPSA direction-9 success ratio: 0.0
869
+ (5, 0.2) TPSA direction-9 success ratio: 2.2222222222222223
870
+ invalid count: 55
871
+ (2, 0) HeavyAtomCount direction-0 success ratio: 82.22222222222223
872
+ (2, 0.2) HeavyAtomCount direction-0 success ratio: 82.22222222222223
873
+ (3, 0) HeavyAtomCount direction-0 success ratio: 46.666666666666664
874
+ (3, 0.2) HeavyAtomCount direction-0 success ratio: 46.666666666666664
875
+ (4, 0) HeavyAtomCount direction-0 success ratio: 17.77777777777778
876
+ (4, 0.2) HeavyAtomCount direction-0 success ratio: 17.77777777777778
877
+ (5, 0) HeavyAtomCount direction-0 success ratio: 8.88888888888889
878
+ (5, 0.2) HeavyAtomCount direction-0 success ratio: 8.88888888888889
879
+ invalid count: 55
880
+ (2, 0) HeavyAtomCount direction-1 success ratio: 86.66666666666667
881
+ (2, 0.2) HeavyAtomCount direction-1 success ratio: 86.66666666666667
882
+ (3, 0) HeavyAtomCount direction-1 success ratio: 51.111111111111114
883
+ (3, 0.2) HeavyAtomCount direction-1 success ratio: 51.111111111111114
884
+ (4, 0) HeavyAtomCount direction-1 success ratio: 31.11111111111111
885
+ (4, 0.2) HeavyAtomCount direction-1 success ratio: 31.11111111111111
886
+ (5, 0) HeavyAtomCount direction-1 success ratio: 8.88888888888889
887
+ (5, 0.2) HeavyAtomCount direction-1 success ratio: 8.88888888888889
888
+ invalid count: 55
889
+ (2, 0) HeavyAtomCount direction-2 success ratio: 73.33333333333333
890
+ (2, 0.2) HeavyAtomCount direction-2 success ratio: 73.33333333333333
891
+ (3, 0) HeavyAtomCount direction-2 success ratio: 44.44444444444444
892
+ (3, 0.2) HeavyAtomCount direction-2 success ratio: 44.44444444444444
893
+ (4, 0) HeavyAtomCount direction-2 success ratio: 15.555555555555555
894
+ (4, 0.2) HeavyAtomCount direction-2 success ratio: 15.555555555555555
895
+ (5, 0) HeavyAtomCount direction-2 success ratio: 6.666666666666667
896
+ (5, 0.2) HeavyAtomCount direction-2 success ratio: 6.666666666666667
897
+ invalid count: 55
898
+ (2, 0) HeavyAtomCount direction-3 success ratio: 91.11111111111111
899
+ (2, 0.2) HeavyAtomCount direction-3 success ratio: 91.11111111111111
900
+ (3, 0) HeavyAtomCount direction-3 success ratio: 53.333333333333336
901
+ (3, 0.2) HeavyAtomCount direction-3 success ratio: 53.333333333333336
902
+ (4, 0) HeavyAtomCount direction-3 success ratio: 26.666666666666668
903
+ (4, 0.2) HeavyAtomCount direction-3 success ratio: 26.666666666666668
904
+ (5, 0) HeavyAtomCount direction-3 success ratio: 15.555555555555555
905
+ (5, 0.2) HeavyAtomCount direction-3 success ratio: 15.555555555555555
906
+ invalid count: 55
907
+ (2, 0) HeavyAtomCount direction-4 success ratio: 82.22222222222223
908
+ (2, 0.2) HeavyAtomCount direction-4 success ratio: 84.44444444444444
909
+ (3, 0) HeavyAtomCount direction-4 success ratio: 40.0
910
+ (3, 0.2) HeavyAtomCount direction-4 success ratio: 42.22222222222222
911
+ (4, 0) HeavyAtomCount direction-4 success ratio: 15.555555555555555
912
+ (4, 0.2) HeavyAtomCount direction-4 success ratio: 17.77777777777778
913
+ (5, 0) HeavyAtomCount direction-4 success ratio: 8.88888888888889
914
+ (5, 0.2) HeavyAtomCount direction-4 success ratio: 11.11111111111111
915
+ invalid count: 55
916
+ (2, 0) HeavyAtomCount direction-5 success ratio: 77.77777777777777
917
+ (2, 0.2) HeavyAtomCount direction-5 success ratio: 77.77777777777777
918
+ (3, 0) HeavyAtomCount direction-5 success ratio: 44.44444444444444
919
+ (3, 0.2) HeavyAtomCount direction-5 success ratio: 44.44444444444444
920
+ (4, 0) HeavyAtomCount direction-5 success ratio: 17.77777777777778
921
+ (4, 0.2) HeavyAtomCount direction-5 success ratio: 17.77777777777778
922
+ (5, 0) HeavyAtomCount direction-5 success ratio: 4.444444444444445
923
+ (5, 0.2) HeavyAtomCount direction-5 success ratio: 4.444444444444445
924
+ invalid count: 55
925
+ (2, 0) HeavyAtomCount direction-6 success ratio: 77.77777777777777
926
+ (2, 0.2) HeavyAtomCount direction-6 success ratio: 77.77777777777777
927
+ (3, 0) HeavyAtomCount direction-6 success ratio: 57.77777777777778
928
+ (3, 0.2) HeavyAtomCount direction-6 success ratio: 57.77777777777778
929
+ (4, 0) HeavyAtomCount direction-6 success ratio: 22.22222222222222
930
+ (4, 0.2) HeavyAtomCount direction-6 success ratio: 22.22222222222222
931
+ (5, 0) HeavyAtomCount direction-6 success ratio: 6.666666666666667
932
+ (5, 0.2) HeavyAtomCount direction-6 success ratio: 6.666666666666667
933
+ invalid count: 55
934
+ (2, 0) HeavyAtomCount direction-7 success ratio: 75.55555555555556
935
+ (2, 0.2) HeavyAtomCount direction-7 success ratio: 75.55555555555556
936
+ (3, 0) HeavyAtomCount direction-7 success ratio: 51.111111111111114
937
+ (3, 0.2) HeavyAtomCount direction-7 success ratio: 51.111111111111114
938
+ (4, 0) HeavyAtomCount direction-7 success ratio: 22.22222222222222
939
+ (4, 0.2) HeavyAtomCount direction-7 success ratio: 22.22222222222222
940
+ (5, 0) HeavyAtomCount direction-7 success ratio: 13.333333333333334
941
+ (5, 0.2) HeavyAtomCount direction-7 success ratio: 13.333333333333334
942
+ invalid count: 55
943
+ (2, 0) HeavyAtomCount direction-8 success ratio: 73.33333333333333
944
+ (2, 0.2) HeavyAtomCount direction-8 success ratio: 75.55555555555556
945
+ (3, 0) HeavyAtomCount direction-8 success ratio: 44.44444444444444
946
+ (3, 0.2) HeavyAtomCount direction-8 success ratio: 46.666666666666664
947
+ (4, 0) HeavyAtomCount direction-8 success ratio: 26.666666666666668
948
+ (4, 0.2) HeavyAtomCount direction-8 success ratio: 28.88888888888889
949
+ (5, 0) HeavyAtomCount direction-8 success ratio: 8.88888888888889
950
+ (5, 0.2) HeavyAtomCount direction-8 success ratio: 11.11111111111111
951
+ invalid count: 55
952
+ (2, 0) HeavyAtomCount direction-9 success ratio: 73.33333333333333
953
+ (2, 0.2) HeavyAtomCount direction-9 success ratio: 73.33333333333333
954
+ (3, 0) HeavyAtomCount direction-9 success ratio: 40.0
955
+ (3, 0.2) HeavyAtomCount direction-9 success ratio: 40.0
956
+ (4, 0) HeavyAtomCount direction-9 success ratio: 20.0
957
+ (4, 0.2) HeavyAtomCount direction-9 success ratio: 20.0
958
+ (5, 0) HeavyAtomCount direction-9 success ratio: 8.88888888888889
959
+ (5, 0.2) HeavyAtomCount direction-9 success ratio: 8.88888888888889
960
+ invalid count: 55
961
+ (2, 0) MolWt direction-0 success ratio: 42.22222222222222
962
+ (2, 0.2) MolWt direction-0 success ratio: 46.666666666666664
963
+ (3, 0) MolWt direction-0 success ratio: 6.666666666666667
964
+ (3, 0.2) MolWt direction-0 success ratio: 11.11111111111111
965
+ (4, 0) MolWt direction-0 success ratio: 0.0
966
+ (4, 0.2) MolWt direction-0 success ratio: 4.444444444444445
967
+ (5, 0) MolWt direction-0 success ratio: 0.0
968
+ (5, 0.2) MolWt direction-0 success ratio: 4.444444444444445
969
+ invalid count: 55
970
+ (2, 0) MolWt direction-1 success ratio: 53.333333333333336
971
+ (2, 0.2) MolWt direction-1 success ratio: 55.55555555555556
972
+ (3, 0) MolWt direction-1 success ratio: 17.77777777777778
973
+ (3, 0.2) MolWt direction-1 success ratio: 20.0
974
+ (4, 0) MolWt direction-1 success ratio: 4.444444444444445
975
+ (4, 0.2) MolWt direction-1 success ratio: 6.666666666666667
976
+ (5, 0) MolWt direction-1 success ratio: 0.0
977
+ (5, 0.2) MolWt direction-1 success ratio: 2.2222222222222223
978
+ invalid count: 55
979
+ (2, 0) MolWt direction-2 success ratio: 42.22222222222222
980
+ (2, 0.2) MolWt direction-2 success ratio: 42.22222222222222
981
+ (3, 0) MolWt direction-2 success ratio: 13.333333333333334
982
+ (3, 0.2) MolWt direction-2 success ratio: 13.333333333333334
983
+ (4, 0) MolWt direction-2 success ratio: 4.444444444444445
984
+ (4, 0.2) MolWt direction-2 success ratio: 4.444444444444445
985
+ (5, 0) MolWt direction-2 success ratio: 4.444444444444445
986
+ (5, 0.2) MolWt direction-2 success ratio: 4.444444444444445
987
+ invalid count: 55
988
+ (2, 0) MolWt direction-3 success ratio: 53.333333333333336
989
+ (2, 0.2) MolWt direction-3 success ratio: 60.0
990
+ (3, 0) MolWt direction-3 success ratio: 15.555555555555555
991
+ (3, 0.2) MolWt direction-3 success ratio: 22.22222222222222
992
+ (4, 0) MolWt direction-3 success ratio: 4.444444444444445
993
+ (4, 0.2) MolWt direction-3 success ratio: 11.11111111111111
994
+ (5, 0) MolWt direction-3 success ratio: 0.0
995
+ (5, 0.2) MolWt direction-3 success ratio: 6.666666666666667
996
+ invalid count: 55
997
+ (2, 0) MolWt direction-4 success ratio: 57.77777777777778
998
+ (2, 0.2) MolWt direction-4 success ratio: 62.22222222222222
999
+ (3, 0) MolWt direction-4 success ratio: 15.555555555555555
1000
+ (3, 0.2) MolWt direction-4 success ratio: 20.0
1001
+ (4, 0) MolWt direction-4 success ratio: 4.444444444444445
1002
+ (4, 0.2) MolWt direction-4 success ratio: 8.88888888888889
1003
+ (5, 0) MolWt direction-4 success ratio: 2.2222222222222223
1004
+ (5, 0.2) MolWt direction-4 success ratio: 6.666666666666667
1005
+ invalid count: 55
1006
+ (2, 0) MolWt direction-5 success ratio: 48.888888888888886
1007
+ (2, 0.2) MolWt direction-5 success ratio: 48.888888888888886
1008
+ (3, 0) MolWt direction-5 success ratio: 15.555555555555555
1009
+ (3, 0.2) MolWt direction-5 success ratio: 15.555555555555555
1010
+ (4, 0) MolWt direction-5 success ratio: 2.2222222222222223
1011
+ (4, 0.2) MolWt direction-5 success ratio: 2.2222222222222223
1012
+ (5, 0) MolWt direction-5 success ratio: 2.2222222222222223
1013
+ (5, 0.2) MolWt direction-5 success ratio: 2.2222222222222223
1014
+ invalid count: 55
1015
+ (2, 0) MolWt direction-6 success ratio: 37.77777777777778
1016
+ (2, 0.2) MolWt direction-6 success ratio: 40.0
1017
+ (3, 0) MolWt direction-6 success ratio: 17.77777777777778
1018
+ (3, 0.2) MolWt direction-6 success ratio: 20.0
1019
+ (4, 0) MolWt direction-6 success ratio: 2.2222222222222223
1020
+ (4, 0.2) MolWt direction-6 success ratio: 4.444444444444445
1021
+ (5, 0) MolWt direction-6 success ratio: 0.0
1022
+ (5, 0.2) MolWt direction-6 success ratio: 2.2222222222222223
1023
+ invalid count: 55
1024
+ (2, 0) MolWt direction-7 success ratio: 31.11111111111111
1025
+ (2, 0.2) MolWt direction-7 success ratio: 40.0
1026
+ (3, 0) MolWt direction-7 success ratio: 8.88888888888889
1027
+ (3, 0.2) MolWt direction-7 success ratio: 17.77777777777778
1028
+ (4, 0) MolWt direction-7 success ratio: 0.0
1029
+ (4, 0.2) MolWt direction-7 success ratio: 8.88888888888889
1030
+ (5, 0) MolWt direction-7 success ratio: 0.0
1031
+ (5, 0.2) MolWt direction-7 success ratio: 8.88888888888889
1032
+ invalid count: 55
1033
+ (2, 0) MolWt direction-8 success ratio: 31.11111111111111
1034
+ (2, 0.2) MolWt direction-8 success ratio: 37.77777777777778
1035
+ (3, 0) MolWt direction-8 success ratio: 6.666666666666667
1036
+ (3, 0.2) MolWt direction-8 success ratio: 13.333333333333334
1037
+ (4, 0) MolWt direction-8 success ratio: 0.0
1038
+ (4, 0.2) MolWt direction-8 success ratio: 6.666666666666667
1039
+ (5, 0) MolWt direction-8 success ratio: 0.0
1040
+ (5, 0.2) MolWt direction-8 success ratio: 4.444444444444445
1041
+ invalid count: 55
1042
+ (2, 0) MolWt direction-9 success ratio: 44.44444444444444
1043
+ (2, 0.2) MolWt direction-9 success ratio: 48.888888888888886
1044
+ (3, 0) MolWt direction-9 success ratio: 11.11111111111111
1045
+ (3, 0.2) MolWt direction-9 success ratio: 15.555555555555555
1046
+ (4, 0) MolWt direction-9 success ratio: 4.444444444444445
1047
+ (4, 0.2) MolWt direction-9 success ratio: 8.88888888888889
1048
+ (5, 0) MolWt direction-9 success ratio: 2.2222222222222223
1049
+ (5, 0.2) MolWt direction-9 success ratio: 6.666666666666667
1050
+ invalid count: 55
1051
+ (2, 0) qed direction-0 success ratio: 42.22222222222222
1052
+ (2, 0.2) qed direction-0 success ratio: 46.666666666666664
1053
+ (3, 0) qed direction-0 success ratio: 6.666666666666667
1054
+ (3, 0.2) qed direction-0 success ratio: 11.11111111111111
1055
+ (4, 0) qed direction-0 success ratio: 0.0
1056
+ (4, 0.2) qed direction-0 success ratio: 4.444444444444445
1057
+ (5, 0) qed direction-0 success ratio: 0.0
1058
+ (5, 0.2) qed direction-0 success ratio: 4.444444444444445
1059
+ invalid count: 55
1060
+ (2, 0) qed direction-1 success ratio: 48.888888888888886
1061
+ (2, 0.2) qed direction-1 success ratio: 51.111111111111114
1062
+ (3, 0) qed direction-1 success ratio: 13.333333333333334
1063
+ (3, 0.2) qed direction-1 success ratio: 15.555555555555555
1064
+ (4, 0) qed direction-1 success ratio: 6.666666666666667
1065
+ (4, 0.2) qed direction-1 success ratio: 8.88888888888889
1066
+ (5, 0) qed direction-1 success ratio: 0.0
1067
+ (5, 0.2) qed direction-1 success ratio: 2.2222222222222223
1068
+ invalid count: 55
1069
+ (2, 0) qed direction-2 success ratio: 46.666666666666664
1070
+ (2, 0.2) qed direction-2 success ratio: 51.111111111111114
1071
+ (3, 0) qed direction-2 success ratio: 17.77777777777778
1072
+ (3, 0.2) qed direction-2 success ratio: 22.22222222222222
1073
+ (4, 0) qed direction-2 success ratio: 4.444444444444445
1074
+ (4, 0.2) qed direction-2 success ratio: 8.88888888888889
1075
+ (5, 0) qed direction-2 success ratio: 2.2222222222222223
1076
+ (5, 0.2) qed direction-2 success ratio: 6.666666666666667
1077
+ invalid count: 55
1078
+ (2, 0) qed direction-3 success ratio: 55.55555555555556
1079
+ (2, 0.2) qed direction-3 success ratio: 62.22222222222222
1080
+ (3, 0) qed direction-3 success ratio: 17.77777777777778
1081
+ (3, 0.2) qed direction-3 success ratio: 24.444444444444443
1082
+ (4, 0) qed direction-3 success ratio: 6.666666666666667
1083
+ (4, 0.2) qed direction-3 success ratio: 13.333333333333334
1084
+ (5, 0) qed direction-3 success ratio: 2.2222222222222223
1085
+ (5, 0.2) qed direction-3 success ratio: 8.88888888888889
1086
+ invalid count: 55
1087
+ (2, 0) qed direction-4 success ratio: 57.77777777777778
1088
+ (2, 0.2) qed direction-4 success ratio: 60.0
1089
+ (3, 0) qed direction-4 success ratio: 15.555555555555555
1090
+ (3, 0.2) qed direction-4 success ratio: 17.77777777777778
1091
+ (4, 0) qed direction-4 success ratio: 6.666666666666667
1092
+ (4, 0.2) qed direction-4 success ratio: 8.88888888888889
1093
+ (5, 0) qed direction-4 success ratio: 2.2222222222222223
1094
+ (5, 0.2) qed direction-4 success ratio: 4.444444444444445
1095
+ invalid count: 55
1096
+ (2, 0) qed direction-5 success ratio: 46.666666666666664
1097
+ (2, 0.2) qed direction-5 success ratio: 46.666666666666664
1098
+ (3, 0) qed direction-5 success ratio: 13.333333333333334
1099
+ (3, 0.2) qed direction-5 success ratio: 13.333333333333334
1100
+ (4, 0) qed direction-5 success ratio: 2.2222222222222223
1101
+ (4, 0.2) qed direction-5 success ratio: 2.2222222222222223
1102
+ (5, 0) qed direction-5 success ratio: 0.0
1103
+ (5, 0.2) qed direction-5 success ratio: 0.0
1104
+ invalid count: 55
1105
+ (2, 0) qed direction-6 success ratio: 48.888888888888886
1106
+ (2, 0.2) qed direction-6 success ratio: 51.111111111111114
1107
+ (3, 0) qed direction-6 success ratio: 28.88888888888889
1108
+ (3, 0.2) qed direction-6 success ratio: 31.11111111111111
1109
+ (4, 0) qed direction-6 success ratio: 4.444444444444445
1110
+ (4, 0.2) qed direction-6 success ratio: 6.666666666666667
1111
+ (5, 0) qed direction-6 success ratio: 0.0
1112
+ (5, 0.2) qed direction-6 success ratio: 2.2222222222222223
1113
+ invalid count: 55
1114
+ (2, 0) qed direction-7 success ratio: 44.44444444444444
1115
+ (2, 0.2) qed direction-7 success ratio: 48.888888888888886
1116
+ (3, 0) qed direction-7 success ratio: 22.22222222222222
1117
+ (3, 0.2) qed direction-7 success ratio: 26.666666666666668
1118
+ (4, 0) qed direction-7 success ratio: 6.666666666666667
1119
+ (4, 0.2) qed direction-7 success ratio: 11.11111111111111
1120
+ (5, 0) qed direction-7 success ratio: 2.2222222222222223
1121
+ (5, 0.2) qed direction-7 success ratio: 6.666666666666667
1122
+ invalid count: 55
1123
+ (2, 0) qed direction-8 success ratio: 31.11111111111111
1124
+ (2, 0.2) qed direction-8 success ratio: 37.77777777777778
1125
+ (3, 0) qed direction-8 success ratio: 6.666666666666667
1126
+ (3, 0.2) qed direction-8 success ratio: 13.333333333333334
1127
+ (4, 0) qed direction-8 success ratio: 0.0
1128
+ (4, 0.2) qed direction-8 success ratio: 6.666666666666667
1129
+ (5, 0) qed direction-8 success ratio: 0.0
1130
+ (5, 0.2) qed direction-8 success ratio: 4.444444444444445
1131
+ invalid count: 55
1132
+ (2, 0) qed direction-9 success ratio: 42.22222222222222
1133
+ (2, 0.2) qed direction-9 success ratio: 44.44444444444444
1134
+ (3, 0) qed direction-9 success ratio: 8.88888888888889
1135
+ (3, 0.2) qed direction-9 success ratio: 11.11111111111111
1136
+ (4, 0) qed direction-9 success ratio: 4.444444444444445
1137
+ (4, 0.2) qed direction-9 success ratio: 6.666666666666667
1138
+ (5, 0) qed direction-9 success ratio: 0.0
1139
+ (5, 0.2) qed direction-9 success ratio: 0.0
1140
+ defaultdict(<class 'int'>, {('tanimoto', 0, 2, 0): 75.55555555555556, ('tanimoto', 0, 2, 0.2): 77.77777777777777, ('tanimoto', 0, 3, 0): 40.0, ('tanimoto', 0, 3, 0.2): 42.22222222222222, ('tanimoto', 0, 4, 0): 15.555555555555555, ('tanimoto', 0, 4, 0.2): 17.77777777777778, ('tanimoto', 0, 5, 0): 6.666666666666667, ('tanimoto', 0, 5, 0.2): 8.88888888888889, ('tanimoto', 1, 2, 0): 77.77777777777777, ('tanimoto', 1, 2, 0.2): 82.22222222222223, ('tanimoto', 1, 3, 0.2): 46.666666666666664, ('tanimoto', 1, 4, 0.2): 28.88888888888889, ('tanimoto', 1, 5, 0.2): 8.88888888888889, ('tanimoto', 1, 3, 0): 42.22222222222222, ('tanimoto', 1, 4, 0): 24.444444444444443, ('tanimoto', 1, 5, 0): 4.444444444444445, ('tanimoto', 2, 2, 0): 75.55555555555556, ('tanimoto', 2, 2, 0.2): 75.55555555555556, ('tanimoto', 2, 3, 0): 46.666666666666664, ('tanimoto', 2, 3, 0.2): 46.666666666666664, ('tanimoto', 2, 4, 0): 20.0, ('tanimoto', 2, 4, 0.2): 20.0, ('tanimoto', 2, 5, 0): 6.666666666666667, ('tanimoto', 2, 5, 0.2): 6.666666666666667, ('tanimoto', 3, 2, 0): 82.22222222222223, ('tanimoto', 3, 2, 0.2): 93.33333333333333, ('tanimoto', 3, 3, 0): 44.44444444444444, ('tanimoto', 3, 3, 0.2): 55.55555555555556, ('tanimoto', 3, 4, 0): 17.77777777777778, ('tanimoto', 3, 4, 0.2): 28.88888888888889, ('tanimoto', 3, 5, 0): 6.666666666666667, ('tanimoto', 3, 5, 0.2): 17.77777777777778, ('tanimoto', 4, 2, 0): 82.22222222222223, ('tanimoto', 4, 2, 0.2): 84.44444444444444, ('tanimoto', 4, 3, 0): 40.0, ('tanimoto', 4, 3, 0.2): 42.22222222222222, ('tanimoto', 4, 4, 0): 15.555555555555555, ('tanimoto', 4, 4, 0.2): 17.77777777777778, ('tanimoto', 4, 5, 0): 8.88888888888889, ('tanimoto', 4, 5, 0.2): 11.11111111111111, ('tanimoto', 5, 2, 0): 68.88888888888889, ('tanimoto', 5, 2, 0.2): 73.33333333333333, ('tanimoto', 5, 3, 0): 35.55555555555556, ('tanimoto', 5, 3, 0.2): 40.0, ('tanimoto', 5, 4, 0): 11.11111111111111, ('tanimoto', 5, 4, 0.2): 15.555555555555555, ('tanimoto', 5, 5, 0.2): 4.444444444444445, ('tanimoto', 5, 5, 0): 0.0, ('tanimoto', 6, 2, 0): 75.55555555555556, ('tanimoto', 6, 2, 0.2): 77.77777777777777, ('tanimoto', 6, 3, 0): 55.55555555555556, ('tanimoto', 6, 3, 0.2): 57.77777777777778, ('tanimoto', 6, 4, 0): 20.0, ('tanimoto', 6, 4, 0.2): 22.22222222222222, ('tanimoto', 6, 5, 0): 4.444444444444445, ('tanimoto', 6, 5, 0.2): 6.666666666666667, ('tanimoto', 7, 2, 0): 68.88888888888889, ('tanimoto', 7, 2, 0.2): 71.11111111111111, ('tanimoto', 7, 3, 0): 44.44444444444444, ('tanimoto', 7, 3, 0.2): 46.666666666666664, ('tanimoto', 7, 4, 0): 15.555555555555555, ('tanimoto', 7, 4, 0.2): 17.77777777777778, ('tanimoto', 7, 5, 0): 8.88888888888889, ('tanimoto', 7, 5, 0.2): 11.11111111111111, ('tanimoto', 8, 2, 0): 68.88888888888889, ('tanimoto', 8, 2, 0.2): 75.55555555555556, ('tanimoto', 8, 3, 0): 42.22222222222222, ('tanimoto', 8, 3, 0.2): 48.888888888888886, ('tanimoto', 8, 4, 0): 24.444444444444443, ('tanimoto', 8, 4, 0.2): 31.11111111111111, ('tanimoto', 8, 5, 0): 8.88888888888889, ('tanimoto', 8, 5, 0.2): 13.333333333333334, ('tanimoto', 9, 2, 0): 64.44444444444444, ('tanimoto', 9, 2, 0.2): 71.11111111111111, ('tanimoto', 9, 3, 0): 31.11111111111111, ('tanimoto', 9, 3, 0.2): 37.77777777777778, ('tanimoto', 9, 4, 0.2): 15.555555555555555, ('tanimoto', 9, 5, 0.2): 6.666666666666667, ('tanimoto', 9, 4, 0): 8.88888888888889, ('tanimoto', 9, 5, 0): 2.2222222222222223, ('MolLogP', 0, 2, 0): 44.44444444444444, ('MolLogP', 0, 2, 0.2): 51.111111111111114, ('MolLogP', 0, 3, 0): 8.88888888888889, ('MolLogP', 0, 3, 0.2): 15.555555555555555, ('MolLogP', 0, 4, 0.2): 6.666666666666667, ('MolLogP', 0, 5, 0.2): 6.666666666666667, ('MolLogP', 0, 4, 0): 0.0, ('MolLogP', 0, 5, 0): 0.0, ('MolLogP', 1, 2, 0): 44.44444444444444, ('MolLogP', 1, 2, 0.2): 48.888888888888886, ('MolLogP', 1, 3, 0): 8.88888888888889, ('MolLogP', 1, 3, 0.2): 13.333333333333334, ('MolLogP', 1, 4, 0): 6.666666666666667, ('MolLogP', 1, 4, 0.2): 11.11111111111111, ('MolLogP', 1, 5, 0.2): 4.444444444444445, ('MolLogP', 1, 5, 0): 0.0, ('MolLogP', 2, 2, 0): 48.888888888888886, ('MolLogP', 2, 2, 0.2): 51.111111111111114, ('MolLogP', 2, 3, 0): 20.0, ('MolLogP', 2, 3, 0.2): 22.22222222222222, ('MolLogP', 2, 4, 0.2): 2.2222222222222223, ('MolLogP', 2, 5, 0.2): 2.2222222222222223, ('MolLogP', 2, 4, 0): 0.0, ('MolLogP', 2, 5, 0): 0.0, ('MolLogP', 3, 2, 0): 60.0, ('MolLogP', 3, 2, 0.2): 62.22222222222222, ('MolLogP', 3, 3, 0): 22.22222222222222, ('MolLogP', 3, 3, 0.2): 24.444444444444443, ('MolLogP', 3, 4, 0): 8.88888888888889, ('MolLogP', 3, 4, 0.2): 11.11111111111111, ('MolLogP', 3, 5, 0.2): 6.666666666666667, ('MolLogP', 3, 5, 0): 4.444444444444445, ('MolLogP', 4, 2, 0): 57.77777777777778, ('MolLogP', 4, 2, 0.2): 62.22222222222222, ('MolLogP', 4, 3, 0): 15.555555555555555, ('MolLogP', 4, 3, 0.2): 20.0, ('MolLogP', 4, 4, 0.2): 4.444444444444445, ('MolLogP', 4, 5, 0.2): 4.444444444444445, ('MolLogP', 4, 4, 0): 0.0, ('MolLogP', 4, 5, 0): 0.0, ('MolLogP', 5, 2, 0): 46.666666666666664, ('MolLogP', 5, 2, 0.2): 48.888888888888886, ('MolLogP', 5, 3, 0): 13.333333333333334, ('MolLogP', 5, 3, 0.2): 15.555555555555555, ('MolLogP', 5, 4, 0.2): 4.444444444444445, ('MolLogP', 5, 5, 0.2): 2.2222222222222223, ('MolLogP', 5, 4, 0): 2.2222222222222223, ('MolLogP', 5, 5, 0): 0.0, ('MolLogP', 6, 2, 0): 37.77777777777778, ('MolLogP', 6, 2, 0.2): 37.77777777777778, ('MolLogP', 6, 3, 0): 17.77777777777778, ('MolLogP', 6, 3, 0.2): 17.77777777777778, ('MolLogP', 6, 4, 0): 6.666666666666667, ('MolLogP', 6, 4, 0.2): 6.666666666666667, ('MolLogP', 6, 5, 0): 0.0, ('MolLogP', 6, 5, 0.2): 0.0, ('MolLogP', 7, 2, 0): 42.22222222222222, ('MolLogP', 7, 2, 0.2): 48.888888888888886, ('MolLogP', 7, 3, 0): 20.0, ('MolLogP', 7, 3, 0.2): 26.666666666666668, ('MolLogP', 7, 4, 0): 4.444444444444445, ('MolLogP', 7, 4, 0.2): 11.11111111111111, ('MolLogP', 7, 5, 0.2): 6.666666666666667, ('MolLogP', 7, 5, 0): 0.0, ('MolLogP', 8, 2, 0): 35.55555555555556, ('MolLogP', 8, 2, 0.2): 40.0, ('MolLogP', 8, 3, 0): 11.11111111111111, ('MolLogP', 8, 3, 0.2): 15.555555555555555, ('MolLogP', 8, 4, 0.2): 4.444444444444445, ('MolLogP', 8, 5, 0.2): 4.444444444444445, ('MolLogP', 8, 4, 0): 0.0, ('MolLogP', 8, 5, 0): 0.0, ('MolLogP', 9, 2, 0): 48.888888888888886, ('MolLogP', 9, 2, 0.2): 57.77777777777778, ('MolLogP', 9, 3, 0): 15.555555555555555, ('MolLogP', 9, 3, 0.2): 24.444444444444443, ('MolLogP', 9, 4, 0.2): 13.333333333333334, ('MolLogP', 9, 5, 0.2): 6.666666666666667, ('MolLogP', 9, 4, 0): 4.444444444444445, ('MolLogP', 9, 5, 0): 0.0, ('TPSA', 0, 2, 0): 55.55555555555556, ('TPSA', 0, 2, 0.2): 55.55555555555556, ('TPSA', 0, 3, 0): 20.0, ('TPSA', 0, 3, 0.2): 20.0, ('TPSA', 0, 4, 0): 11.11111111111111, ('TPSA', 0, 4, 0.2): 11.11111111111111, ('TPSA', 0, 5, 0): 6.666666666666667, ('TPSA', 0, 5, 0.2): 6.666666666666667, ('TPSA', 1, 2, 0): 57.77777777777778, ('TPSA', 1, 2, 0.2): 60.0, ('TPSA', 1, 3, 0): 22.22222222222222, ('TPSA', 1, 3, 0.2): 24.444444444444443, ('TPSA', 1, 4, 0): 6.666666666666667, ('TPSA', 1, 4, 0.2): 8.88888888888889, ('TPSA', 1, 5, 0.2): 2.2222222222222223, ('TPSA', 1, 5, 0): 0.0, ('TPSA', 2, 2, 0): 60.0, ('TPSA', 2, 2, 0.2): 60.0, ('TPSA', 2, 3, 0): 31.11111111111111, ('TPSA', 2, 3, 0.2): 31.11111111111111, ('TPSA', 2, 4, 0): 6.666666666666667, ('TPSA', 2, 4, 0.2): 6.666666666666667, ('TPSA', 2, 5, 0): 0.0, ('TPSA', 2, 5, 0.2): 0.0, ('TPSA', 3, 2, 0): 60.0, ('TPSA', 3, 2, 0.2): 64.44444444444444, ('TPSA', 3, 3, 0): 22.22222222222222, ('TPSA', 3, 3, 0.2): 26.666666666666668, ('TPSA', 3, 4, 0): 8.88888888888889, ('TPSA', 3, 4, 0.2): 13.333333333333334, ('TPSA', 3, 5, 0.2): 8.88888888888889, ('TPSA', 3, 5, 0): 4.444444444444445, ('TPSA', 4, 2, 0): 60.0, ('TPSA', 4, 2, 0.2): 62.22222222222222, ('TPSA', 4, 3, 0): 17.77777777777778, ('TPSA', 4, 3, 0.2): 20.0, ('TPSA', 4, 4, 0.2): 6.666666666666667, ('TPSA', 4, 5, 0.2): 2.2222222222222223, ('TPSA', 4, 4, 0): 4.444444444444445, ('TPSA', 4, 5, 0): 0.0, ('TPSA', 5, 2, 0): 57.77777777777778, ('TPSA', 5, 2, 0.2): 57.77777777777778, ('TPSA', 5, 3, 0): 24.444444444444443, ('TPSA', 5, 3, 0.2): 24.444444444444443, ('TPSA', 5, 4, 0): 6.666666666666667, ('TPSA', 5, 4, 0.2): 6.666666666666667, ('TPSA', 5, 5, 0): 0.0, ('TPSA', 5, 5, 0.2): 0.0, ('TPSA', 6, 2, 0): 57.77777777777778, ('TPSA', 6, 2, 0.2): 57.77777777777778, ('TPSA', 6, 3, 0): 37.77777777777778, ('TPSA', 6, 3, 0.2): 37.77777777777778, ('TPSA', 6, 4, 0): 13.333333333333334, ('TPSA', 6, 4, 0.2): 13.333333333333334, ('TPSA', 6, 5, 0): 0.0, ('TPSA', 6, 5, 0.2): 0.0, ('TPSA', 7, 2, 0): 46.666666666666664, ('TPSA', 7, 2, 0.2): 48.888888888888886, ('TPSA', 7, 3, 0): 24.444444444444443, ('TPSA', 7, 3, 0.2): 26.666666666666668, ('TPSA', 7, 4, 0): 6.666666666666667, ('TPSA', 7, 4, 0.2): 8.88888888888889, ('TPSA', 7, 5, 0.2): 2.2222222222222223, ('TPSA', 7, 5, 0): 0.0, ('TPSA', 8, 2, 0): 40.0, ('TPSA', 8, 2, 0.2): 40.0, ('TPSA', 8, 3, 0): 15.555555555555555, ('TPSA', 8, 3, 0.2): 15.555555555555555, ('TPSA', 8, 4, 0): 6.666666666666667, ('TPSA', 8, 4, 0.2): 6.666666666666667, ('TPSA', 8, 5, 0): 0.0, ('TPSA', 8, 5, 0.2): 0.0, ('TPSA', 9, 2, 0): 57.77777777777778, ('TPSA', 9, 2, 0.2): 60.0, ('TPSA', 9, 3, 0): 24.444444444444443, ('TPSA', 9, 3, 0.2): 26.666666666666668, ('TPSA', 9, 4, 0): 8.88888888888889, ('TPSA', 9, 4, 0.2): 11.11111111111111, ('TPSA', 9, 5, 0.2): 2.2222222222222223, ('TPSA', 9, 5, 0): 0.0, ('HeavyAtomCount', 0, 2, 0): 82.22222222222223, ('HeavyAtomCount', 0, 2, 0.2): 82.22222222222223, ('HeavyAtomCount', 0, 3, 0): 46.666666666666664, ('HeavyAtomCount', 0, 3, 0.2): 46.666666666666664, ('HeavyAtomCount', 0, 4, 0): 17.77777777777778, ('HeavyAtomCount', 0, 4, 0.2): 17.77777777777778, ('HeavyAtomCount', 0, 5, 0): 8.88888888888889, ('HeavyAtomCount', 0, 5, 0.2): 8.88888888888889, ('HeavyAtomCount', 1, 2, 0): 86.66666666666667, ('HeavyAtomCount', 1, 2, 0.2): 86.66666666666667, ('HeavyAtomCount', 1, 3, 0): 51.111111111111114, ('HeavyAtomCount', 1, 3, 0.2): 51.111111111111114, ('HeavyAtomCount', 1, 4, 0): 31.11111111111111, ('HeavyAtomCount', 1, 4, 0.2): 31.11111111111111, ('HeavyAtomCount', 1, 5, 0): 8.88888888888889, ('HeavyAtomCount', 1, 5, 0.2): 8.88888888888889, ('HeavyAtomCount', 2, 2, 0): 73.33333333333333, ('HeavyAtomCount', 2, 2, 0.2): 73.33333333333333, ('HeavyAtomCount', 2, 3, 0): 44.44444444444444, ('HeavyAtomCount', 2, 3, 0.2): 44.44444444444444, ('HeavyAtomCount', 2, 4, 0): 15.555555555555555, ('HeavyAtomCount', 2, 4, 0.2): 15.555555555555555, ('HeavyAtomCount', 2, 5, 0): 6.666666666666667, ('HeavyAtomCount', 2, 5, 0.2): 6.666666666666667, ('HeavyAtomCount', 3, 2, 0): 91.11111111111111, ('HeavyAtomCount', 3, 2, 0.2): 91.11111111111111, ('HeavyAtomCount', 3, 3, 0): 53.333333333333336, ('HeavyAtomCount', 3, 3, 0.2): 53.333333333333336, ('HeavyAtomCount', 3, 4, 0): 26.666666666666668, ('HeavyAtomCount', 3, 4, 0.2): 26.666666666666668, ('HeavyAtomCount', 3, 5, 0): 15.555555555555555, ('HeavyAtomCount', 3, 5, 0.2): 15.555555555555555, ('HeavyAtomCount', 4, 2, 0): 82.22222222222223, ('HeavyAtomCount', 4, 2, 0.2): 84.44444444444444, ('HeavyAtomCount', 4, 3, 0): 40.0, ('HeavyAtomCount', 4, 3, 0.2): 42.22222222222222, ('HeavyAtomCount', 4, 4, 0): 15.555555555555555, ('HeavyAtomCount', 4, 4, 0.2): 17.77777777777778, ('HeavyAtomCount', 4, 5, 0.2): 11.11111111111111, ('HeavyAtomCount', 4, 5, 0): 8.88888888888889, ('HeavyAtomCount', 5, 2, 0): 77.77777777777777, ('HeavyAtomCount', 5, 2, 0.2): 77.77777777777777, ('HeavyAtomCount', 5, 3, 0): 44.44444444444444, ('HeavyAtomCount', 5, 3, 0.2): 44.44444444444444, ('HeavyAtomCount', 5, 4, 0): 17.77777777777778, ('HeavyAtomCount', 5, 4, 0.2): 17.77777777777778, ('HeavyAtomCount', 5, 5, 0): 4.444444444444445, ('HeavyAtomCount', 5, 5, 0.2): 4.444444444444445, ('HeavyAtomCount', 6, 2, 0): 77.77777777777777, ('HeavyAtomCount', 6, 2, 0.2): 77.77777777777777, ('HeavyAtomCount', 6, 3, 0): 57.77777777777778, ('HeavyAtomCount', 6, 3, 0.2): 57.77777777777778, ('HeavyAtomCount', 6, 4, 0): 22.22222222222222, ('HeavyAtomCount', 6, 4, 0.2): 22.22222222222222, ('HeavyAtomCount', 6, 5, 0): 6.666666666666667, ('HeavyAtomCount', 6, 5, 0.2): 6.666666666666667, ('HeavyAtomCount', 7, 2, 0): 75.55555555555556, ('HeavyAtomCount', 7, 2, 0.2): 75.55555555555556, ('HeavyAtomCount', 7, 3, 0): 51.111111111111114, ('HeavyAtomCount', 7, 3, 0.2): 51.111111111111114, ('HeavyAtomCount', 7, 4, 0): 22.22222222222222, ('HeavyAtomCount', 7, 4, 0.2): 22.22222222222222, ('HeavyAtomCount', 7, 5, 0): 13.333333333333334, ('HeavyAtomCount', 7, 5, 0.2): 13.333333333333334, ('HeavyAtomCount', 8, 2, 0): 73.33333333333333, ('HeavyAtomCount', 8, 2, 0.2): 75.55555555555556, ('HeavyAtomCount', 8, 3, 0): 44.44444444444444, ('HeavyAtomCount', 8, 3, 0.2): 46.666666666666664, ('HeavyAtomCount', 8, 4, 0): 26.666666666666668, ('HeavyAtomCount', 8, 4, 0.2): 28.88888888888889, ('HeavyAtomCount', 8, 5, 0): 8.88888888888889, ('HeavyAtomCount', 8, 5, 0.2): 11.11111111111111, ('HeavyAtomCount', 9, 2, 0): 73.33333333333333, ('HeavyAtomCount', 9, 2, 0.2): 73.33333333333333, ('HeavyAtomCount', 9, 3, 0): 40.0, ('HeavyAtomCount', 9, 3, 0.2): 40.0, ('HeavyAtomCount', 9, 4, 0): 20.0, ('HeavyAtomCount', 9, 4, 0.2): 20.0, ('HeavyAtomCount', 9, 5, 0): 8.88888888888889, ('HeavyAtomCount', 9, 5, 0.2): 8.88888888888889, ('MolWt', 0, 2, 0): 42.22222222222222, ('MolWt', 0, 2, 0.2): 46.666666666666664, ('MolWt', 0, 3, 0): 6.666666666666667, ('MolWt', 0, 3, 0.2): 11.11111111111111, ('MolWt', 0, 4, 0.2): 4.444444444444445, ('MolWt', 0, 5, 0.2): 4.444444444444445, ('MolWt', 0, 4, 0): 0.0, ('MolWt', 0, 5, 0): 0.0, ('MolWt', 1, 2, 0): 53.333333333333336, ('MolWt', 1, 2, 0.2): 55.55555555555556, ('MolWt', 1, 3, 0): 17.77777777777778, ('MolWt', 1, 3, 0.2): 20.0, ('MolWt', 1, 4, 0): 4.444444444444445, ('MolWt', 1, 4, 0.2): 6.666666666666667, ('MolWt', 1, 5, 0.2): 2.2222222222222223, ('MolWt', 1, 5, 0): 0.0, ('MolWt', 2, 2, 0): 42.22222222222222, ('MolWt', 2, 2, 0.2): 42.22222222222222, ('MolWt', 2, 3, 0): 13.333333333333334, ('MolWt', 2, 3, 0.2): 13.333333333333334, ('MolWt', 2, 4, 0): 4.444444444444445, ('MolWt', 2, 4, 0.2): 4.444444444444445, ('MolWt', 2, 5, 0): 4.444444444444445, ('MolWt', 2, 5, 0.2): 4.444444444444445, ('MolWt', 3, 2, 0): 53.333333333333336, ('MolWt', 3, 2, 0.2): 60.0, ('MolWt', 3, 3, 0): 15.555555555555555, ('MolWt', 3, 3, 0.2): 22.22222222222222, ('MolWt', 3, 4, 0): 4.444444444444445, ('MolWt', 3, 4, 0.2): 11.11111111111111, ('MolWt', 3, 5, 0.2): 6.666666666666667, ('MolWt', 3, 5, 0): 0.0, ('MolWt', 4, 2, 0): 57.77777777777778, ('MolWt', 4, 2, 0.2): 62.22222222222222, ('MolWt', 4, 3, 0): 15.555555555555555, ('MolWt', 4, 3, 0.2): 20.0, ('MolWt', 4, 4, 0): 4.444444444444445, ('MolWt', 4, 4, 0.2): 8.88888888888889, ('MolWt', 4, 5, 0.2): 6.666666666666667, ('MolWt', 4, 5, 0): 2.2222222222222223, ('MolWt', 5, 2, 0): 48.888888888888886, ('MolWt', 5, 2, 0.2): 48.888888888888886, ('MolWt', 5, 3, 0): 15.555555555555555, ('MolWt', 5, 3, 0.2): 15.555555555555555, ('MolWt', 5, 4, 0): 2.2222222222222223, ('MolWt', 5, 4, 0.2): 2.2222222222222223, ('MolWt', 5, 5, 0): 2.2222222222222223, ('MolWt', 5, 5, 0.2): 2.2222222222222223, ('MolWt', 6, 2, 0): 37.77777777777778, ('MolWt', 6, 2, 0.2): 40.0, ('MolWt', 6, 3, 0): 17.77777777777778, ('MolWt', 6, 3, 0.2): 20.0, ('MolWt', 6, 4, 0.2): 4.444444444444445, ('MolWt', 6, 5, 0.2): 2.2222222222222223, ('MolWt', 6, 4, 0): 2.2222222222222223, ('MolWt', 6, 5, 0): 0.0, ('MolWt', 7, 2, 0): 31.11111111111111, ('MolWt', 7, 2, 0.2): 40.0, ('MolWt', 7, 3, 0): 8.88888888888889, ('MolWt', 7, 3, 0.2): 17.77777777777778, ('MolWt', 7, 4, 0.2): 8.88888888888889, ('MolWt', 7, 5, 0.2): 8.88888888888889, ('MolWt', 7, 4, 0): 0.0, ('MolWt', 7, 5, 0): 0.0, ('MolWt', 8, 2, 0): 31.11111111111111, ('MolWt', 8, 2, 0.2): 37.77777777777778, ('MolWt', 8, 3, 0): 6.666666666666667, ('MolWt', 8, 3, 0.2): 13.333333333333334, ('MolWt', 8, 4, 0.2): 6.666666666666667, ('MolWt', 8, 5, 0.2): 4.444444444444445, ('MolWt', 8, 4, 0): 0.0, ('MolWt', 8, 5, 0): 0.0, ('MolWt', 9, 2, 0): 44.44444444444444, ('MolWt', 9, 2, 0.2): 48.888888888888886, ('MolWt', 9, 3, 0): 11.11111111111111, ('MolWt', 9, 3, 0.2): 15.555555555555555, ('MolWt', 9, 4, 0): 4.444444444444445, ('MolWt', 9, 4, 0.2): 8.88888888888889, ('MolWt', 9, 5, 0): 2.2222222222222223, ('MolWt', 9, 5, 0.2): 6.666666666666667, ('qed', 0, 2, 0): 42.22222222222222, ('qed', 0, 2, 0.2): 46.666666666666664, ('qed', 0, 3, 0): 6.666666666666667, ('qed', 0, 3, 0.2): 11.11111111111111, ('qed', 0, 4, 0.2): 4.444444444444445, ('qed', 0, 5, 0.2): 4.444444444444445, ('qed', 0, 4, 0): 0.0, ('qed', 0, 5, 0): 0.0, ('qed', 1, 2, 0): 48.888888888888886, ('qed', 1, 2, 0.2): 51.111111111111114, ('qed', 1, 3, 0): 13.333333333333334, ('qed', 1, 3, 0.2): 15.555555555555555, ('qed', 1, 4, 0): 6.666666666666667, ('qed', 1, 4, 0.2): 8.88888888888889, ('qed', 1, 5, 0.2): 2.2222222222222223, ('qed', 1, 5, 0): 0.0, ('qed', 2, 2, 0): 46.666666666666664, ('qed', 2, 2, 0.2): 51.111111111111114, ('qed', 2, 3, 0): 17.77777777777778, ('qed', 2, 3, 0.2): 22.22222222222222, ('qed', 2, 4, 0): 4.444444444444445, ('qed', 2, 4, 0.2): 8.88888888888889, ('qed', 2, 5, 0): 2.2222222222222223, ('qed', 2, 5, 0.2): 6.666666666666667, ('qed', 3, 2, 0): 55.55555555555556, ('qed', 3, 2, 0.2): 62.22222222222222, ('qed', 3, 3, 0): 17.77777777777778, ('qed', 3, 3, 0.2): 24.444444444444443, ('qed', 3, 4, 0): 6.666666666666667, ('qed', 3, 4, 0.2): 13.333333333333334, ('qed', 3, 5, 0): 2.2222222222222223, ('qed', 3, 5, 0.2): 8.88888888888889, ('qed', 4, 2, 0): 57.77777777777778, ('qed', 4, 2, 0.2): 60.0, ('qed', 4, 3, 0): 15.555555555555555, ('qed', 4, 3, 0.2): 17.77777777777778, ('qed', 4, 4, 0.2): 8.88888888888889, ('qed', 4, 5, 0.2): 4.444444444444445, ('qed', 4, 4, 0): 6.666666666666667, ('qed', 4, 5, 0): 2.2222222222222223, ('qed', 5, 2, 0): 46.666666666666664, ('qed', 5, 2, 0.2): 46.666666666666664, ('qed', 5, 3, 0): 13.333333333333334, ('qed', 5, 3, 0.2): 13.333333333333334, ('qed', 5, 4, 0): 2.2222222222222223, ('qed', 5, 4, 0.2): 2.2222222222222223, ('qed', 5, 5, 0): 0.0, ('qed', 5, 5, 0.2): 0.0, ('qed', 6, 2, 0): 48.888888888888886, ('qed', 6, 2, 0.2): 51.111111111111114, ('qed', 6, 3, 0): 28.88888888888889, ('qed', 6, 3, 0.2): 31.11111111111111, ('qed', 6, 4, 0): 4.444444444444445, ('qed', 6, 4, 0.2): 6.666666666666667, ('qed', 6, 5, 0.2): 2.2222222222222223, ('qed', 6, 5, 0): 0.0, ('qed', 7, 2, 0): 44.44444444444444, ('qed', 7, 2, 0.2): 48.888888888888886, ('qed', 7, 3, 0): 22.22222222222222, ('qed', 7, 3, 0.2): 26.666666666666668, ('qed', 7, 4, 0): 6.666666666666667, ('qed', 7, 4, 0.2): 11.11111111111111, ('qed', 7, 5, 0.2): 6.666666666666667, ('qed', 7, 5, 0): 2.2222222222222223, ('qed', 8, 2, 0): 31.11111111111111, ('qed', 8, 2, 0.2): 37.77777777777778, ('qed', 8, 3, 0.2): 13.333333333333334, ('qed', 8, 4, 0.2): 6.666666666666667, ('qed', 8, 5, 0.2): 4.444444444444445, ('qed', 8, 3, 0): 6.666666666666667, ('qed', 8, 4, 0): 0.0, ('qed', 8, 5, 0): 0.0, ('qed', 9, 2, 0): 42.22222222222222, ('qed', 9, 2, 0.2): 44.44444444444444, ('qed', 9, 3, 0): 8.88888888888889, ('qed', 9, 3, 0.2): 11.11111111111111, ('qed', 9, 4, 0.2): 6.666666666666667, ('qed', 9, 4, 0): 4.444444444444445, ('qed', 9, 5, 0): 0.0, ('qed', 9, 5, 0.2): 0.0})
1141
+ prop & tanimoto & MolLogP & TPSA & HeavyAtomCount & MolWt & qed\\
1142
+ result 2 0.00 & 82.2 & 60.0 & 60.0 & 91.1 & 57.8 & 57.8\\
1143
+ result 2 0.20 & 93.3 & 62.2 & 64.4 & 91.1 & 62.2 & 62.2\\
1144
+ result 3 0.00 & 55.6 & 22.2 & 37.8 & 57.8 & 17.8 & 28.9\\
1145
+ result 3 0.20 & 57.8 & 26.7 & 37.8 & 57.8 & 22.2 & 31.1\\
1146
+ result 4 0.00 & 24.4 & 8.9 & 13.3 & 31.1 & 4.4 & 6.7\\
1147
+ result 4 0.20 & 31.1 & 13.3 & 13.3 & 31.1 & 11.1 & 13.3\\
1148
+ result 5 0.00 & 8.9 & 4.4 & 6.7 & 15.6 & 4.4 & 2.2\\
1149
+ result 5 0.20 & 17.8 & 6.7 & 8.9 & 15.6 & 8.9 & 8.9\\
1150
+ end
1151
+ Tue Aug 23 10:46:19 PDT 2022
MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_02/10_500_random_1_2_0_0_100/generated_latent_z.npy ADDED
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+ size 12312128
MoFlow/results_manupulation/zinc250k/GraphCG_editing_02_Direction_Embedding_02/10_500_random_1_2_0_0_100/manipulated_data/direction_0.csv ADDED
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