Re: [Rdkit-discuss] Question about pKa prediction using RDKit

2017-10-16 Thread Jacob D Durrant
post? > > brian > > > ---------- > *From:* Jacob D Durrant <durra...@pitt.edu> > *Sent:* Thursday, October 12, 2017 10:21:46 PM > *To:* rdkit-discuss@lists.sourceforge.net > *Subject:* [Rdkit-discuss] Question about pKa prediction using RDKit > > I've been s

[Rdkit-discuss] Question about pKa prediction using RDKit

2017-10-12 Thread Jacob D Durrant
I've been struggling to implement the SMARTS-based pKa prediction algorithm outlined by Crippen here: http://pubs.acs.org/doi/abs/10.1021/ci8001815 This same method has been mentioned elsewhere on this forum: https://sourceforge.net/p/rdkit/mailman/message/27318424/ ;