
### To generate the dataset

Register for an account at https://www.pdbbind.org.cn/, confirm the validation email, then login and download

the Index files (1)
the general protein-ligand complexes (2)
the refined protein-ligand complexes (3)
Extract those files in pdbbind_complex_GB2022/data

Run the script pdbbind.py in a compute job on an MPI-enabled cluster (e.g., mpirun -n 64 pdbbind.py).

Output will be tar files in `train/`, `val/` and `test/` folders, following the split direction which is from EquiBind manuscript. 
molecules Chemistry SMILES Protein Ligand Complexes region:us
{"tags": ["molecules", "Chemistry", "SMILES", "Protein", "Ligand", "Complexes"]}
TAGS
#molecules #Chemistry #SMILES #Protein #Ligand #Complexes #region-us 


### To generate the dataset

Register for an account at URL confirm the validation email, then login and download

the Index files (1)
the general protein-ligand complexes (2)
the refined protein-ligand complexes (3)
Extract those files in pdbbind_complex_GB2022/data

Run the script URL in a compute job on an MPI-enabled cluster (e.g., mpirun -n 64 URL).

Output will be tar files in 'train/', 'val/' and 'test/' folders, following the split direction which is from EquiBind manuscript. 
### To generate the dataset

Register for an account at URL confirm the validation email, then login and download

the Index files (1)
the general protein-ligand complexes (2)
the refined protein-ligand complexes (3)
Extract those files in pdbbind_complex_GB2022/data

Run the script URL in a compute job on an MPI-enabled cluster (e.g., mpirun -n 64 URL).

Output will be tar files in 'train/', 'val/' and 'test/' folders, following the split direction which is from EquiBind manuscript.
TAGS
#molecules #Chemistry #SMILES #Protein #Ligand #Complexes #region-us 
 ### To generate the dataset

Register for an account at URL confirm the validation email, then login and download

the Index files (1)
the general protein-ligand complexes (2)
the refined protein-ligand complexes (3)
Extract those files in pdbbind_complex_GB2022/data

Run the script URL in a compute job on an MPI-enabled cluster (e.g., mpirun -n 64 URL).

Output will be tar files in 'train/', 'val/' and 'test/' folders, following the split direction which is from EquiBind manuscript.
passage: TAGS
#molecules #Chemistry #SMILES #Protein #Ligand #Complexes #region-us 
### To generate the dataset

Register for an account at URL confirm the validation email, then login and download

the Index files (1)
the general protein-ligand complexes (2)
the refined protein-ligand complexes (3)
Extract those files in pdbbind_complex_GB2022/data

Run the script URL in a compute job on an MPI-enabled cluster (e.g., mpirun -n 64 URL).

Output will be tar files in 'train/', 'val/' and 'test/' folders, following the split direction which is from EquiBind manuscript.