Use non-isometric smiles
@@ -26,11 +26,11 @@ class MolPreprocessor(BasePreprocessor):
# 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):
