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Use non-isometric smiles #237

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Jul 19, 2018
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Use non-isometric smiles #237

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4 changes: 2 additions & 2 deletions chainer_chemistry/dataset/preprocessors/mol_preprocessor.py
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Original file line number Diff line number Diff line change
Expand Up @@ -26,11 +26,11 @@ def prepare_smiles_and_mol(self, mol):
# we should re-obtain smiles from `mol`, so that the
# smiles order does not contradict with input_features'
# order.
smiles = Chem.MolToSmiles(mol)
smiles = Chem.MolToSmiles(mol, False)
mol = Chem.MolFromSmiles(smiles)
if self.add_Hs:
mol = Chem.AddHs(mol)
smiles = Chem.MolToSmiles(mol)
smiles = Chem.MolToSmiles(mol, False)
return smiles, mol

def get_label(self, mol, label_names=None):
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