Re: [Rdkit-discuss] MolToSmiles(), atom indexes

2019-02-01 Thread Jean-Marc Nuzillard
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

Re: [Rdkit-discuss] MolToSmiles(), atom indexes

2019-02-01 Thread Jose Manuel Gally
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

[Rdkit-discuss] MolToSmiles(), atom indexes

2019-02-01 Thread Jean-Marc Nuzillard
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