Thanks Geoff, I don't suppose the rules are in a user editable form? Cheers
Chris Sent from Chris's iPhone > On 18 Nov 2016, at 00:01, Geoffrey Hutchison <geoff.hutchi...@gmail.com> > wrote: > >> No matter how acid I set the pH aniline (pKa 4.6) is never protonated > > It's not a general model of pH-dependent protonation. It has a set of rules, > particularly for amino acids. > > For more accurate pKa determination, you'll probably want semiempirical > quantum calculations or a more complete model. Several people have suggested > interest and I've given them some pointers, but no contributions yet. (It's > not trivial.) > > -Geoff >
------------------------------------------------------------------------------
_______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
