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|", parser_params)
I can’t find in the docs how I can access the enhanced stereochemistry
information associated with the rdchem.Mol. Does anyone know if it is possible
to iterate over the atoms in mol and receive the enhanced stereochemistry
labels associated with each atom? E.g, Is there an atom property that stores
the “&” label for atom 1?
Thanks in advance for any help.
Lauren
Dr Lauren Reid
Computational Chemist / Developer
MedChemica Ltd
Medchemica Ltd is a company registered in England and Wales with company number
8162245
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