Hi Ben,
see below for one (of many) possible way to do this:
from rdkit import Chem
mol = Chem.MolFromSmiles("c1ccccc1C=CCC")
aromatic_carbon = Chem.MolFromSmarts("c")
mol.GetSubstructMatches(aromatic_carbon)
((0,), (1,), (2,), (3,), (4,), (5,))
olefinic_carbon = Chem.MolFromSmarts("[C^2]")
mol.GetSubstructMatches(olefinic_carbon)
((6,), (7,))
Cheers,
p.
On 27/11/2019 19:19, Ben Davidson wrote:
Hi all, is it possible to identify aromatic carbons, and distinguish
them from olefinic carbons? I.e if you have a benzene with with an
ethylene group coming off, is it possible to distinguish between the
carbons?
Best,
Ben
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