def standardize_smiles(smiles: str, tautomer: bool = False): r""" Apply smile standardization procedure. This is a convenient function wrapped arrounf RDKit smiles standardizer and tautomeric canonicalization. Args: smiles: Smiles to standardize tautomer: Whether to canonicalize tautomers Returns: standard_smiles: the standardized smiles """ smiles = rdMolStandardize.StandardizeSmiles(smiles) if tautomer: smiles = canonicalize_tautomer_smiles(smiles) return smiles
def test2StandardizeSmiles(self): self.assertEqual(rdMolStandardize.StandardizeSmiles("CCC(=O)O[Na]"), "CCC(=O)[O-].[Na+]")