Dear all,
from:
m = Chem.MolFromSmiles("C(=O)OC")
[print(repr(x.GetHybridization())) for x in m.GetAtoms() if
x.GetSymbol() == 'O']
I obtained:
rdkit.Chem.rdchem.HybridizationType.SP2
rdkit.Chem.rdchem.HybridizationType.SP2
which is confusing because in methyl formiate, one of the two oxygens is sp2
and the other one is sp3.
The carbons are OK.
Is there a better way than repr(x.GetHybridization()) to access the value
of the hybridization state?
Best,
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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