Dear all,
The determination of the absolute configuration of chiral centres is
certainly not an easy problem.
Even recognizing that a carbon atom is an asymmetric one is not that
trivial, even for humans.
I tried:
>>> smi = "C[C@H](O)C(O)[C@@H](O)C"
>>> m = Chem.MolFromSmiles(smi)
>>>
Chem.FindMolChiralCenters(m,force=True,includeUnassigned=True,useLegacyImplementation=False)
[(1, 'S'), (3, '?'), (5, 'S')]
but the central carbon atom of this compound, indexed "3", is not an
asymmetric one, is it?
Best regards,
Jean-Marc
--
Jean-Marc Nuzillard
Directeur de Recherches au CNRS
Institut de Chimie Moléculaire de Reims
CNRS UMR 7312
Moulin de la Housse
CPCBAI, Bâtiment 18
BP 1039
51687 REIMS Cedex 2
France
Tel : 03 26 91 82 10
Fax : 03 26 91 31 66
http://www.univ-reims.fr/icmr
http://eos.univ-reims.fr/LSD/CSNteam.html
http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/
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