Re: [Rdkit-discuss] Adjust protonation state of molecules

Dear Markus, there is currently no such implementation in the native RDKit. But you might take a look here: https://durrantlab.pitt.edu/dimorphite-dl/ Cheers, Paul Prof. Dr. Paul Czodrowski Computational Chemical Biology TU Dortmund University Faculty of Chemistry and Chemical Biology Otto-Hah

[Rdkit-discuss] Adjust protonation state of molecules

Hello all, Is there a method for adjusting a molecule's protonation state to pH 7? A search of the mailing list (archive) revealed that some effort was put towards implementing this functionality, but that it was discontinued. Thanks Markus ___ Rdk