Update datasets/pdbbind.py

datasets/pdbbind.py

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