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 ;) -- Vincent Le Guilloux Phd Student - ICOA - UMR CNRS 6005 Div. of chemoinformatic and molecular modeling. University of Orléans Phone: ++33 2 38 49 45 77 Fax : ++33 2 38 41 72 81 ------------------------------------------------------------------------------ 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
