Hi, I'm still not quite sure of the relationship between double-bond systems and resonance structure generation, but if it helps I did do some small stuff with the CDK's DBST:
http://gilleain.blogspot.com/2010/08/14-benzoquinone-and-deducebondsystemsto.html Of course, there is more to resonance generation than this, but it's related I think. gilleain On Tue, Sep 28, 2010 at 5:44 PM, Egon Willighagen <[email protected]> wrote: > On Tue, Sep 28, 2010 at 6:37 PM, Christoph Steinbeck > <[email protected]> wrote: >> 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. > > Yes, I think it did... it's part of the ionozation potential > prediction, but Miguel is indeed the person who can best explain the > code... > > Egon > > -- > Dr E.L. Willighagen > Post-doc @ Uppsala University (only until 2010-09-30) > Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg > Homepage: http://egonw.github.com/ > LinkedIn: http://se.linkedin.com/in/egonw > Blog: http://chem-bla-ics.blogspot.com/ > PubList: http://www.citeulike.org/user/egonw/tag/papers > > ------------------------------------------------------------------------------ > 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 > ------------------------------------------------------------------------------ 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
