Hi Jean-Marc,
I can't reproduce that:
In [2]: m = Chem.MolFromSmiles('CN1CCC[C@H]1c1cccnc1')
In [3]: Chem.MolToSmiles(m,isomericSmiles=True)
Out[3]: 'CN1CCC[C@H]1c1cccnc1'
In [4]: Chem.MolToSmiles(m,isomericSmiles=True,allHsExplicit=True)
Out[4]: '[CH3][N]1[CH2][CH2][CH2][C@H]1[c]1[cH][cH][cH][n][cH]1'
Can you send some sample code that shows the problem?
-greg
On Mon, Jun 19, 2017 at 10:59 AM, Jean-Marc Nuzillard <
jm.nuzill...@univ-reims.fr> wrote:
> Dear All,
>
> Chem.MolToSmiles(m, isomericSmiles=True, allHsExplicit=False) with m being
> nicotine downloaded from PubChem returns
> CN1CCC[C@H]1c1cccnc1 , which is consistent with the structure of nicotine.
> Chem.MolToSmiles(m, isomericSmiles=True, allHsExplicit=True) returns
> [CH3][N]1[CH2][CH2][CH2][CH]1[c]1[cH][cH][cH][n][cH]1 in which chirality
> has disappeared.
> Would it be possible to get H count and chirality?
>
> 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/
>
>
> ------------------------------------------------------------
> ------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
