Dear Guillaume,
I have drafted something here:
https://gist.github.com/ptosco/c7d9fcebbe27eab46ab9bad3674cd8ee#file-smartsselfandnbrs-ipynb
Disclaimers:
1) Not sure it is what you asked for
2) I have barely tested it
3) You might make the SMARTS queries more specific by including valence,
ring information etc.
4) Any improvement/bug fix is left as an exercise to the reader ;-)
Cheers,
p.
On 11/09/2016 09:07, Guillaume GODIN wrote:
Dear RDKiters,
I would like to enumerate all Atom + 1st Neighbours environement
include in a SDF file.
The goal is to retreive smarts in order to build fingerprint.
Does anyone know if it's possible with RDKit ?
BR,
*Dr. Guillaume GODIN*
Principal Scientist
Chemoinformatic & Datamining
Innovation
CORPORATE R&D DIVISION
DIRECT LINE +41 (0)22 780 3645
MOBILE +41 (0)79 536 1039
Firmenich SA
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