Hi all,

maybe my question has been already been answered:
when converting from Mol to a canonical SMILES string,
is there a way to obtain the mapping between the atom indexes in the
Mol object and the atom indexes in the SMILES chain?

All the best,

Jean-Marc

-- 

Dr. Jean-Marc Nuzillard
Institute of Molecular Chemistry
CNRS UMR 7312
Moulin de la Housse
CPCBAI, B√Ętiment 18
BP 1039
51687 REIMS Cedex 2
France

Tel : 33 3 26 91 82 10
Fax :33 3 26 91 31 66
http://www.univ-reims.fr/ICMR

http://eos.univ-reims.fr/LSD/
http://eos.univ-reims.fr/LSD/JmnSoft/


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