[Rdkit-discuss] Hybridization state
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[Rdkit-discuss] Hybridization state
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From: Jean-Marc N. <jm....@un...> - 2020-05-26 12:10:02
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Dear all,
I recently arrived to this:
>>> from rdkit import Chem
>>> m = Chem.MolFromSmiles("C(=O)OC")
>>> for x in m.GetAtoms():
... if x.GetSymbol() == 'O':
... print(repr(x.GetHybridization()))
...
rdkit.Chem.rdchem.HybridizationType.SP2
rdkit.Chem.rdchem.HybridizationType.SP2
>>>
even though an oxygen atom is really SP2 but the other one is SP3.
I use version 2020.03.1 of RDKit.
Best regards,
Jean-Marc
--
Dr. Jean-Marc Nuzillard
Institute of Molecular Chemistry, CNRS UMR 7312
Faculté des Sciences Exactes et Naturelles, Bâtiment 18
BP 1039
51687 REIMS Cedex 2
France
Tel : 33 3 26 91 82 10
Fax : 33 3 26 91 31 66
http://www.univ-reims.fr/icmr
http://eos.univ-reims.fr/LSD/CSNteam.html
ORCID: 0000-0002-5120-2556
http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/
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