Re: [Rdkit-discuss] Aromatic vs Olefinic Carbos

[Paolo T. <pao...@gm...>]

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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