Also hi, I believe that Miguel Rojas once wrote such an enumerator. If he listens, he might be able to comment. Not sure if it made it into the CDK or is still stand-alone.
Cheers, Chris On 28 Sep 2010, at 16:59, Nick Vandewiele wrote: > Hi, > > Given a specified compound in which a conjugation system is present and one > defines this compound by one of its resonance structures, is it possible to > generate the other corresponding resonance structures? > > I know that CDK is able to detect conjugated systems in an IAtomContainer > through ConjugatedPiSystemsDetector but I haven’t found any CDK types that > are able to generate all possible resonance structures. > > Thanks in advance, > > Nick VANDEWIELE > > ------------------------------------------------------------------------------ > Start uncovering the many advantages of virtual appliances > and start using them to simplify application deployment and > accelerate your shift to cloud computing. > http://p.sf.net/sfu/novell-sfdev2dev_______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user -- 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 Video meliora proboque deteriora sequor. ... Ovid, Metamorphoses VII, 20/21 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
