Re: [Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object

Hi Lauren, The enhanced stereochemistry is available, not as atom properties, but as "stereo groups" of the Mol object. For example, >>> mol = Chem.MolFromSmiles('C[C@H]1CCCNC1 |&1:1,r|') >>> for group in mol.GetStereoGroups(): print([group.GetGroupType(), [atom.GetIdx()

[Rdkit-discuss] Accessing CXSMILES information in the rdchem.Mol object

Hi RDKit users, I'm using RDKit to read in CXSMILES with enhanced stereochemistry information using: from rdkit import Chem parser_params = Chem.SmilesParserParams() parser_params.allowCXSMILES = True parser_params.strictCXSMILES = True mol = Chem.MolFromSmiles("C[C@H]1CCCNC1 |&1:1,r|",