Hi all,
Could someone explain the following, which uses the SMILES from
https://en.wikipedia.org/wiki/Acepentalene :
>>> from rdkit import Chem
>>> Chem.CanonSmiles("C1=CC2=CC=C3C2=C1C=C3")
'c1cc2ccc3ccc1-c=3-2'
>>> import rdkit
>>> rdkit.__version__
'2019.09.1'
I don't understand the aromatic "c" in the fused center of the 3 5-membered
rings. It's connected by non-aromatic bonds to the rest of the system.
This broke some code of mine which expects that every aromatic atom must have
at least two aromatic bonds. I thought that all aromatic atoms had to be in
aromatic rings, and that all aromatic rings had to have aromatic bond.
(I'm ignoring RDKit's support for aromatic triple bonds in this description.)
I searched for "acepentalene" and "antiaromatic" in the issue tracker and the
mailing list but found nothing relevant.
Cheers,
Andrew
[email protected]
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