> I've been sitting on this for a day or two while finding out more > information, but you should check out the cheminformatics toolkit > RDKit which, like OpenBabel, has its origins in a commercial > company...
Thanks Noel, this looks really great. Does Greg seem interested in continuing maintenance of RDKit or in any possible integration efforts? (If you haven't asked, I will.) There are some really interesting overlaps. RDKit has a force field system including the UFF method (which is an all-element force field). There's a nice BFGS geometry optimizer which was something I've been working on recently. A brief look through the code and documentation suggests that the two projects have complimentary strengths. Cheers, -Geoff ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
