Thanks, Greg!
Jean-Marc
Le 14/06/2022 à 07:50, Greg Landrum a écrit :
Hi Jean-Marc,
The question about atom data was answered elsewhere by Nils, but on
atom ordering:
On Mon, Jun 13, 2022 at 2:50 PM Jean-Marc Nuzillard
<jm.nuzill...@univ-reims.fr> wrote:
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.
The RDKit preserves the atom ordering. The only exception to this is
that by default any hydrogens which are present in the SMILES will be
removed (you can turn this off), so 'FC(O[H])Br' ends up being a four
atom molecule with indices 0:F, 1:C, 2:O, 3:Br
-greg
--
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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