Re: [Rdkit-discuss] rdkit.MolStandardize tautomer

2019-07-23 Thread Greg Landrum
Hi Ansgar, This is still using the MolVS tautomer-handling code since we didn't finish the canonicalization part during last year's Google Summer of Code.[1] That means it's not using the parameter file that you found. The rules that are used are here:

Re: [Rdkit-discuss] rdkit.MolStandardize tautomer

2019-07-23 Thread Schuffenhauer, Ansgar
Hi Greg Thanks for your quick answer. What I am doing is essentially the following: from rdkit.Chem import MolStandardize my_standardizer = MolStandardize.standardize.Standardizer() standard_tautomer = my_standardizer.tautomer_parent(input_mol) I assume that at the stage I construct