On 14/09/2007, Geoffrey Hutchison <[EMAIL PROTECTED]> wrote: > > 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.)
See this thread: http://sourceforge.net/mailarchive/forum.php?thread_name=a882e48b0708270536y7703ae35g9ef6e171332c3cc9%40mail.gmail.com&forum_name=rdkit-discuss > 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. I think so, too. Noel ------------------------------------------------------------------------- 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
