Gianfranco wrote: > Dear all, > > it is possible to generate the Inchi of all the rings from a ringset?
Yes, with the caveat that you need to make "real" molecules from your rings (or the INCHI algorithm will do that for you :-)) So, you would run the AllRingsFinder or SSSRFinder, depending on what you want exactly, and then iterate the rings, add hydrogens to them so satisfy valencies, and then run the INCHI generation. Cheers, Chris -- Dr. Christoph Steinbeck Team Leader 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.. ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
