Not that I would be aware of, but it would be really good and actually easy to do. The definition of a scaffold from the Waldmann article on the Scaffold-Tree would be something worth implementing and the CDK ringsearch and chain-detection routines would help.
I haven't got time to do it, though :-) Cheers, Chris Vincent Le Guilloux wrote: > Hello, > > Is there any class/methods that could generate a scaffold from a given > molecule? > > By scaffold, I mean any existing definition of it (Murcko, ring > assemblies, ring system...) > > Just asking so I don't code something already existing :) currently I > haven't found such method/class in the test repository/documentation... > > And just a question for my curiosity: in the feature list of the cdk > is indicated " active site detection " in protein structures. Could > you tell me a few words about that ? Just what (existing?) algorithm > do you use, and if there is a publication :) > > Thanks in advance. > Best regards ;) > -- Dr. Christoph Steinbeck Head of Chemoinformatics and Metabolism European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2640 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. ------------------------------------------------------------------------------ The NEW KODAK i700 Series Scanners deliver under ANY circumstances! Your production scanning environment may not be a perfect world - but thanks to Kodak, there's a perfect scanner to get the job done! With the NEW KODAK i700 Series Scanner you'll get full speed at 300 dpi even with all image processing features enabled. http://p.sf.net/sfu/kodak-com _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
