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
