Hi, aiming at the 2.4 release, I've proposed a patch for the function OBAtom::IsHbondAcceptor(), which is a bit more fine-grained than the current one, which is essentially based only on the element, see here:
https://github.com/openbabel/openbabel/pull/244 The goal was to provide results more accurate for small organic molecules (i.e., drug-like, fragments, etc...) so my tests were mainly based on molecules like these. Geoff suggested to check also for possible effects of this change on the force field typing (which, *hopefully* should be non-existent) so it would be great if anybody with a bit more experience on the matter could take a look. Thanks! S -- Stefano Forli, PhD Assistant Professor of Integrative Structural and Computational Biology, Molecular Graphics Laboratory Dept. of Integrative Structural and Computational Biology, MB-112F The Scripps Research Institute 10550 North Torrey Pines Road La Jolla, CA 92037-1000, USA. tel: +1 (858)784-2055 fax: +1 (858)784-2860 email: fo...@scripps.edu http://www.scripps.edu/~forli/ ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
