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Update README.md

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@@ -199,7 +199,7 @@ then load, featurize, split, fit, and evaluate the a catboost model
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  "name": "cat_boost_classifier",
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  "config": {
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  "x_features": ['SMILES::morgan', 'SMILES::maccs_rdkit'],
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- "y_features": ['Class'],
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  }})
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  model.train(split_featurised_dataset["train"])
@@ -208,8 +208,8 @@ then load, featurize, split, fit, and evaluate the a catboost model
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  classification_suite = load_suite("classification")
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  scores = classification_suite.compute(
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- references=split_featurised_dataset["test"]['Class'],
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- predictions=preds["cat_boost_classifier::Class"])
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  ## Citation
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  Chem. Res. Toxicol. 2022, 35, 9, 1614–1624
 
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  "name": "cat_boost_classifier",
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  "config": {
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  "x_features": ['SMILES::morgan', 'SMILES::maccs_rdkit'],
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+ "y_features": ['Y'],
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  }})
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  model.train(split_featurised_dataset["train"])
 
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  classification_suite = load_suite("classification")
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  scores = classification_suite.compute(
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+ references=split_featurised_dataset["test"]['Y'],
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+ predictions=preds["cat_boost_classifier::Y"])
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  ## Citation
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  Chem. Res. Toxicol. 2022, 35, 9, 1614–1624