Re: [Rdkit-discuss] Canonical order in SMILES

2017-06-18 Thread Jean-Marc Nuzillard
Dear Brian, thank you! This is exactly what I needed. All the best, Jean-Marc Le 17/06/2017 à 15:05, Brian Kelley a écrit : After canonicalization, do the following d = mol.GetPropsAsDict(True,True) In the dictionary there will be a key something like _smilesAtomOutputOrder which contains

Re: [Rdkit-discuss] Canonical order in SMILES

2017-06-17 Thread Brian Kelley
After canonicalization, do the following d = mol.GetPropsAsDict(True,True) In the dictionary there will be a key something like _smilesAtomOutputOrder which contains a vector of atom indices in output order. Brian Kelley > On Jun 17, 2017, at 1:42 PM, Jean-Marc Nuzillard

[Rdkit-discuss] Canonical order in SMILES

2017-06-17 Thread Jean-Marc Nuzillard
Dear all, sorry for asking for something that has certainly been already answered. Chem.MolToSmiles(m) produced a SMILES string for the the given molecule m. How is it possible to associate the order of atom apparition in the SMILES chain to a list of atom indexes in m? All the best,