The simplest way I can think of doing this would be to generate the SMARTS
pattern of the flavone core and use that to match your structures.
In principle you could use the SMILES directly to do the matching, but if you
want to generate the SMARTS you can use the CACTUS web service:
https://cactus.nci.nih.gov/chemical/structure/CCO/file?format=smarts
substituting the "CCO" string in the link with the SMILES of the flavone.
S
On 7/25/20 5:46 AM, Peng Yu wrote:
Hi,
I want to determine whether a compound (via SMILES or IsoSMILES) is a
flavonoid. Does anybody know what is the best way to do so with babel?
Thanks.
--
Stefano Forli, PhD
Assistant Professor
Dept. of Integrative Structural
and Computational Biology, MB-112A
Scripps Research
10550 North Torrey Pines Road
La Jolla, CA 92037-1000, USA.
tel: +1 (858)784-2055
email: fo...@scripps.edu
http://www.scripps.edu/faculty/forli/
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