openforcefield / cmiles

Generate canonical molecule identifiers for quantum chemistry database
https://cmiles.readthedocs.io
MIT License
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Fix `has_stereo_defined` for rdkit #23

Closed ChayaSt closed 5 years ago

ChayaSt commented 5 years ago

When hydrogens have map indices, Chem.FindMolChiralCenters(molecule, includeUnassigned=True) will flag non chiral carbons as potential chiral centers. This seems to happen because rdkit considers symmetric atoms with map indices nonequivalent. See this comment for more details: https://github.com/openforcefield/openforcefield/issues/146#issuecomment-489239497

ChayaSt commented 5 years ago

Addressed by #20