On Thu, May 1, 2008 at 8:48 PM, Rajarshi Guha <[EMAIL PROTECTED]> wrote: > On May 1, 2008, at 2:43 PM, Noel O'Boyle wrote: > > Is it possible to carry out a geometry optimization using CDK 1.0.2? > > If so, I would really appreciate some example (pseudo)code starting > > from a Molecule with coordinates. I have played around with the > > various classes but I can't figure it out. > > AFAIK, the builder3d code is not very robust. I don't even know if > it's being worked on anymore
Not sure about the force field code - I don't think it never got fully finished - but the builder3d was working fine, until a bug fix (or slight API change) of the fingerprinter broke the ring structure database. It works fine for anything but rings, until we manage to get the ring system look up functional again. Regarding the force field stuff... Bob ported the UFF force field code of openbabel to Jmol (LGPL license), which might be ported to the CDK... Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.net email is sponsored by the 2008 JavaOne(SM) Conference Don't miss this year's exciting event. There's still time to save $100. Use priority code J8TL2D2. http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
