Dear Douglas, On Fri, Apr 9, 2010 at 2:03 AM, Douglas Restrepo <lucas_max2...@yahoo.es> wrote: > Some body can tell me how can I use the MMFF4 function to get the force field > for a given molecule.
There is example code in the ForceFieldTests test class: http://github.com/egonw/cdk/blob/master/src/test/org/openscience/cdk/modeling/forcefield/ForceFieldTests.java > I have read in some forums that this function have problems. How can I use it? Christoph already replied to that. This is a good example on why I value the current process of getting code into the released CDK versions: code is reviewed, and more than the developer of that functionality decides if the code is 'finished'. That way, we reduce the chance of exposing incomplete and/or broken functionality to the user. Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
