Too simple.
Thanks,
Jean-Marc
Le 16/03/2016 19:34, Greg Landrum a écrit :
On Wed, Mar 16, 2016 at 10:58 AM, Jean-Marc Nuzillard
<[email protected] <mailto:[email protected]>> wrote:
thank you for this efficient answer.
Just one question.
How would have it been possible for me to arrive at this answer
without your help?
It's a good question. Often the answer to questions like this are
"only if you read the code", but this is one of those rare instances
where some documentation actually exists.
This document:
http://www.rdkit.org/docs/RDKit_Book.html
lists the common property tags that the RDKit uses and includes:
molfileAlias the mol file alias for an atom (follows A tags), read
from/written to CTABs
Atom.SetProp() is then the normal way to set properties on atoms.
-greg
--
Jean-Marc Nuzillard
Institut de Chimie Moléculaire de Reims
CNRS UMR 7312
Moulin de la Housse
CPCBAI, Bâtiment 18
BP 1039
51687 REIMS Cedex 2
France
Tel : 03 26 91 82 10
Fax : 03 26 91 31 66
http://www.univ-reims.fr/ICMR
http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/
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