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+]")