On Thu, Nov 26, 2009 at 6:28 PM, Aziz Yasri <aya...@hotmail.fr> wrote: > PETRA and MOE as well as CDK are > using the same sigma-pi partial charge calculation algorithm, am I wrong ?.
I do not know. Check the CDK JavaDoc, which normally refers to a paper describing the algorithm. Equivalence of implementations between toolkits is a standing problem in cheminformatics, and the reason why the Blue Obelisk started a dictionary. However, I am not aware it is being used by any commercial product (but would love to hear about that). Egon -- Post-doc @ Uppsala University Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
