Hi Jean-Marc, In that particular configuration: [image: image.png] the central atom is not a chiral center since atoms 1 and 5 have the same absolute stereo.
However, if you change the stereo of either atom 1 or 5, then the central atom can be a chiral center: [image: image.png] This possibility is why FindMolChiralCenters() flags that atom as a possible stereocenter. -greg On Mon, May 17, 2021 at 12:09 PM Jean-Marc Nuzillard < jm.nuzill...@univ-reims.fr> wrote: > 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/ > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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