FYI for those interested, I've changed the 2D layout from a systematic search over "the first" 20 rotatable bonds, to a systematic search over the innermost 10 rotatable bonds with a greedy optimisation over the remainder (from the inside going outwards).
It seems to speed things up without any apparent loss in quality. The bottleneck is the hasOverlapped() function, which for large molecules requires a lot of pairwise comparisons. It's still possible to max out the code, as I haven't added a timeout, but you have to go a bit further. - Noel ------------------------------------------------------------------------------ BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA The must-attend event for mobile developers. Connect with experts. Get tools for creating Super Apps. See the latest technologies. Sessions, hands-on labs, demos & much more. Register early & save! http://p.sf.net/sfu/rim-blackberry-1 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
