Hi, Ok, I’ll have a look and see what I can contribute.
Cheers, Chris > The (de)protonation rules are stored as a list of transformation using SMARTS > format in a file called /phmodel.txt/inside the /data/ directory. Such file > is editable but as Geoff suggested is not trivial to carefully enumerate all > the potential transformations for many functional groups and substructures > at different pH. As far as I know currently there is no open source software > that do that properly, so any advance in this sense will be appreciated by > the community. > Gio ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
