Hi, I read the paper from 2011 by Neil and other OB gurus "Confab - Systematic generation of diverse low- energy conformers". Is this functionality available in the normal OB development code? I would like to be able to call a function to yield the real number of accessible conformers, rather than 3^N where N is the number of rotatable bonds.
obconformer gives the number N but 3^N overestimates the real number of course. Or should we just run obconformer and use an energy treshold on the resulting conformations? Thanks, -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration & more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=190641631&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel