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Bonds in allyl cation are not conjugated #539

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greglandrum opened this issue Jul 16, 2015 · 2 comments
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Bonds in allyl cation are not conjugated #539

greglandrum opened this issue Jul 16, 2015 · 2 comments
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@greglandrum
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Reported by Paolo Tosco

In [2]: m = Chem.MolFromSmiles('C=C-[CH2+]')

In [3]: for b in m.GetBonds():
    print(b.GetIsConjugated())
   ...:     
False
False

In [4]: for a in m.GetAtoms():
    print(a.GetHybridization())
   ...:     
SP2
SP2
SP2
@greglandrum greglandrum added this to the 2015_09_1 milestone Jul 16, 2015
@ptosco
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ptosco commented Jul 17, 2015

I noticed that also aromatic carbocations such as cyclopropenyl and tropylium are not perceived as aromatic, nor can be kekulized. I have submitted a pull request #540 which should fix all of these.

@greglandrum
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Fixed by #540

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