Dear all,
starting from ethanol with added Hs:
>>> m = Chem.AddHs(Chem.MolFromSmiles('CCO'))
the C atom of the CH2 group is indexed by "1" and is bound to H atoms
indexed "6" and "7".
Replacing the H atom indexed "6" by a deuterium atom
>>> a = m.GetAtomWithIdx(6)
>>> a.SetIsotope(2)
creates an undefined asymmetric carbon atom:
>>>
Chem.FindMolChiralCenters(m,force=True,includeUnassigned=True,useLegacyImplementation=False)
[(1, '?')]
How is it possible to create, starting from this molecule m, two
molecules, m1 and m2, with opposite absolute configurations?
Many thanks in advance,
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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