Vincent Le Guilloux wrote: > 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 :)
I cannot imagine that a general algorithm can exist for that. How would you define an active site? Maybe it refers to sites defined in the pdb file, which are amino acid residues identified as such by the authors. There is a token keyword for that in pdb format, called SITE if I recollect correctly. Current Jmol version recognizes such records. Another chance is proximity to ligands, which can indeed be coded. ------------------------------------------------------------------------------ Crystal Reports - New Free Runtime and 30 Day Trial Check out the new simplified licensign option that enables unlimited royalty-free distribution of the report engine for externally facing server and web deployment. http://p.sf.net/sfu/businessobjects _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
