Dear Ivan,
I understand the underlying idea,
even though the result is not the one I expected.
Many thanks for the explanations.
Best regards,
Jean-Marc
Le 26/05/2020 à 14:52, Ivan Tubert-Brohman a écrit :
Hi Jean-Marc,
RDKit says that the oxygen is sp2 because it has a special rule that
Hi Jean-Marc,
RDKit says that the oxygen is sp2 because it has a special rule that
considers the conjugation. Whether that is the "true" hybridization for the
oxygen could be a long debate; I sometimes hear that it's somewhere between
sp2 and sp3, perhaps not as close to sp2 as the nitrogen in
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
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