diff --git a/pubchempy.py b/pubchempy.py index 8de112f..4078ec0 100644 --- a/pubchempy.py +++ b/pubchempy.py @@ -354,6 +354,7 @@ def get_assays(identifier, namespace='aid', **kwargs): PROPERTY_MAP = { 'molecular_formula': 'MolecularFormula', 'molecular_weight': 'MolecularWeight', + 'smiles': 'SMILES', 'canonical_smiles': 'CanonicalSMILES', 'isomeric_smiles': 'IsomericSMILES', 'inchi': 'InChI', @@ -827,14 +828,19 @@ def molecular_weight(self): """Molecular Weight.""" return _parse_prop({'label': 'Molecular Weight'}, self.record['props']) + @property + def smiles(self): + """SMILES, with both stereochemical and isotopic information.""" + return _parse_prop({'label': 'SMILES'}, self.record['props']) + @property def canonical_smiles(self): - """Canonical SMILES, with no stereochemistry information.""" + """Canonical SMILES, with no stereochemistry information (deprecated).""" return _parse_prop({'label': 'SMILES', 'name': 'Canonical'}, self.record['props']) @property def isomeric_smiles(self): - """Isomeric SMILES.""" + """Isomeric SMILES (deprecated).""" return _parse_prop({'label': 'SMILES', 'name': 'Isomeric'}, self.record['props']) @property