Dear all,
About mol = Chem.MolFromSmiles(smi), I would like to know
whether the atoms indexes in mol follow always exactly the apparition
order of
the atoms in smi.
Are there extensions of the SMILES format that would allow one to insert
atom data inside of a chain? If yes, where could I find
details about these extensions?
Best,
Jean-Marc Nuzillard
--
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
ORCID : 0000-0002-5120-2556
Tel : +33 (0)3 26 91 82 10
http://www.univ-reims.fr/icmr
http://eos.univ-reims.fr/LSD/CSNteam.html
https://nuzillard.github.io/PyLSD
http://eos.univ-reims.fr/LSD/JmnSoft
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