simonduerr commited on
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1be0b1d
1 Parent(s): ac59745

Update datasets/pdbbind.py

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Files changed (1) hide show
  1. datasets/pdbbind.py +2 -0
datasets/pdbbind.py CHANGED
@@ -332,12 +332,14 @@ class PDBBind(Dataset):
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  print("Reading molecules and generating local structures with RDKit")
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  for ligand_description in tqdm(self.ligand_descriptions):
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  mol = MolFromSmiles(ligand_description) # check if it is a smiles or a path
 
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  if mol is not None:
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  mol = AddHs(mol)
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  generate_conformer(mol)
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  ligands_list.append(mol)
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  else:
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  mol = read_molecule(ligand_description, remove_hs=False, sanitize=True)
 
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  if not self.keep_local_structures:
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  mol.RemoveAllConformers()
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  mol = AddHs(mol)
 
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  print("Reading molecules and generating local structures with RDKit")
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  for ligand_description in tqdm(self.ligand_descriptions):
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  mol = MolFromSmiles(ligand_description) # check if it is a smiles or a path
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+ print(ligand_description, mol)
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  if mol is not None:
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  mol = AddHs(mol)
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  generate_conformer(mol)
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  ligands_list.append(mol)
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  else:
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  mol = read_molecule(ligand_description, remove_hs=False, sanitize=True)
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+ print(mol)
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  if not self.keep_local_structures:
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  mol.RemoveAllConformers()
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  mol = AddHs(mol)