Re: [Cdk-user] Cdk-user Digest, Vol 42, Issue 13

[Egon W. <ego...@gm...>]

On Thu, Nov 26, 2009 at 6:28 PM, Aziz Yasri <ay...@ho...> 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