Dear Cedric, On Tue, May 4, 2010 at 5:20 PM, Cedric MORETTI <cedric.more...@firmenich.com> wrote: > Hi > Tks you for this links but this website present just 4 questions, and I > searched the list with the 166 questions. >
unfortunately this information isn't exactly easy to come by. There's a paper from MDL that describes a *reoptimization* of the keys: 1. Durant, J.L., Leland, B.A., Henry, D.R. & Nourse, J.G. Reoptimization of MDL Keys for Use in Drug Discovery. Journal of Chemical Information and Computer Sciences 42, 1273-1280 (2002). and I have a distinct memory of another, more recent, MDL paper on this topic, but I can't find it. I'm not sure that the 166 "public" keys were ever really published in the open literature. I think many people just derived their definitions from the data that one could find in the help from Isis/Base. Best Regards, -greg ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
