Dear Brian,
thank you! This is exactly what I needed.
All the best,
Jean-Marc
Le 17/06/2017 à 15:05, Brian Kelley a écrit :
After canonicalization, do the following
d = mol.GetPropsAsDict(True,True)
In the dictionary there will be a key something like _smilesAtomOutputOrder
which contains a vector of atom indices in output order.
----
Brian Kelley
On Jun 17, 2017, at 1:42 PM, Jean-Marc Nuzillard <jm.nuzill...@univ-reims.fr>
wrote:
Dear all,
sorry for asking for something that has certainly been already answered.
Chem.MolToSmiles(m) produced a SMILES string for the the given molecule m.
How is it possible to associate the order of atom apparition in the SMILES chain
to a list of atom indexes in m?
All the best,
Jean-Marc
--
Jean-Marc Nuzillard
Directeur de Recherches au CNRS
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://eos.univ-reims.fr/LSD/ISgroup.html
http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/
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--
Jean-Marc Nuzillard
Directeur de Recherches au CNRS
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://eos.univ-reims.fr/LSD/ISgroup.html
http://www.univ-reims.fr/LSD/
http://www.univ-reims.fr/LSD/JmnSoft/
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