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
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