Dear Jose Manuel,
Many thanks for your quick answer and for your script.
All the best,
Jean-Marc
Le 01/02/2019 à 13:20, Jose Manuel Gally a écrit :
Dear Jean-Marc,
I believe this can be achieved by using the Mol property
"_smilesAtomOutputOrder", which is set only after using the functi
Dear Jean-Marc,
I believe this can be achieved by using the Mol property
"_smilesAtomOutputOrder", which is set only after using the function
Chem.MolToSmiles.
Please find attached a very simple example of how it can be extracted.
Cheers,
Jose Manuel
On 01.02.19 13:03, Jean-Marc Nuzillard w
Dear all,
I am looking for a way to relate atom indexes of a Mol object
and the order of appearance of the atoms along the corresponding SMILES
chain, as produced by Chem.MolToSmiles().
Thanks in advance,
Jean-Marc
--
Dr. Jean-Marc Nuzillard
Institute of Molecular Chemistry, CNRS UMR 7312
Facu
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