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-Hahn-Strasse 6 44227 Dortmund Tel.: +49 231-755 27 03 Fax: +49 231-755 29 59 paul.czodrow...@tu-dortmund.de www.ccb.tu-dortmund.de <http://www.ccb.tu-dortmund.de> Twitter www.twitter.com/czodrowskipaul <http://www.twitter.com/czodrowskipaul> Lab page www.czodrowskilab.org <http://www.czodrowskilab.org> Music www.czodrowskilab.org/music <http://www.czodrowskilab.org/music> Important note: The information included in this e-mail is confidential. It is solely intended for the recipient. If you are not the intended recipient of this e-mail please contact the sender and delete this message. Thank you. Without prejudice of e-mail correspondence, our statements are only legally binding when they are made in the conventional written form (with personal signature) or when such documents are sent by fax. Am 14.11.19, 00:36 schrieb "Markus Heller" <mhel...@admarebio.com>: 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 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss Wichtiger Hinweis: Die Information in dieser E-Mail ist vertraulich. Sie ist ausschließlich für den Adressaten bestimmt. Sollten Sie nicht der für diese E-Mail bestimmte Adressat sein, unterrichten Sie bitte den Absender und vernichten Sie diese Mail. Vielen Dank. Unbeschadet der Korrespondenz per E-Mail, sind unsere Erklärungen ausschließlich final rechtsverbindlich, wenn sie in herkömmlicher Schriftform (mit eigenhändiger Unterschrift) oder durch Übermittlung eines solchen Schriftstücks per Telefax erfolgen. Important note: The information included in this e-mail is confidential. It is solely intended for the recipient. If you are not the intended recipient of this e-mail please contact the sender and delete this message. Thank you. Without prejudice of e-mail correspondence, our statements are only legally binding when they are made in the conventional written form (with personal signature) or when such documents are sent by fax. _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
