Atif,
you could get it by doing this:
-------------------------
for r in mol.OBMol.GetSSSR():
print "Aromatic", r.IsAromatic()
-------------------------
Take a look at this for more details:
http://openbabel.org/dev-api/classOpenBabel_1_1OBRing.shtml
S
On 02/20/2015 09:47 AM, Atif Faiz wrote:
> Hi,
>
> I am trying to determine the number of aromatic rings and non-aromatic rings
> in a given
> smiles string. Right now I am using the following command
>
> len(mol.OBMol.GetSSSR())
>
> This given the total number of rings in the string but does not say how many
> of those
> rings are aromatic.
>
> Is there a way to determine the number of aromatic rings?
>
> Thank you for your help.
>
> Best regards,
>
> -Atif
>
> --
> Mohammad Atif Faiz Afzal
> PhD student,
> University at Buffalo
> The State University of New York
> Department of Chemical and Biological Engineering
> 205 Furnas Hall
> Buffalo, NY 14260
> Ph no- 716-262-5115
--
Stefano Forli, PhD
Staff Scientist
Molecular Graphics Laboratory
Dept. of Integrative Structural
and Computational Biology, MB-112F
The Scripps Research Institute
10550 North Torrey Pines Road
La Jolla, CA 92037-1000, USA.
tel: +1 (858)784-2055
fax: +1 (858)784-2860
email: fo...@scripps.edu
http://www.scripps.edu/~forli/
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