Definitely an interesting subject, and thanks a lot for the implementation.
I'm extremely interested in testing it, although, I have no clues on how download your modified version (I've Googled too, without much success). If anybody has advices or doc pointers on how to do it, I'll be glad to give it a spin! S On 03/12/2015 09:10 AM, Geoffrey Hutchison wrote: > I contributed a *very* simple pass to sample ring conformations here: > https://github.com/openbabel/openbabel/pull/132 > > It works surprisingly well, although there is currently no filter for > non-physical rotamers (i.e., that the dihedral angles of a ring must sum to > 0). > > There are definitely more sophisticated methods for ring sampling (e.g., > Cremer-Pople coordinates) but while I write a pass to skip non-physical ring > conformers (likely in the next week) I wanted to submit this for feedback. > > In particular, please give it a try, and let me know what you think and if it > somehow kills a molecule. > > -Geoff > > --- > Prof. Geoffrey Hutchison > Department of Chemistry > University of Pittsburgh > tel: (412) 648-0492 > email: geo...@pitt.edu > web: http://hutchison.chem.pitt.edu/ > > > ------------------------------------------------------------------------------ > Dive into the World of Parallel Programming The Go Parallel Website, sponsored > by Intel and developed in partnership with Slashdot Media, is your hub for all > things parallel software development, from weekly thought leadership blogs to > news, videos, case studies, tutorials and more. Take a look and join the > conversation now. http://goparallel.sourceforge.net/ > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > -- Stefano Forli, PhD Staff Scientist 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/ ------------------------------------------------------------------------------ Dive into the World of Parallel Programming The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
