On Thu, Sep 8, 2011 at 9:33 AM, Martin Guetlein <[email protected]> wrote: >> It might be solved by using SmilesGenerator.setUseAromaticityFlag(true)... > > setUseAromaticityFlag(true) is already part of the code, but has no effect > on this example.
This was exactly why I had not replied yet... I had not had enough time to read the details... :( Maybe it has to do with the final structure not being a ring... a quick scan of the source code, seems to rule out that idea... I'd have to run a full debug for this... Please file a bug report. Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) 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 ------------------------------------------------------------------------------ Doing More with Less: The Next Generation Virtual Desktop What are the key obstacles that have prevented many mid-market businesses from deploying virtual desktops? How do next-generation virtual desktops provide companies an easier-to-deploy, easier-to-manage and more affordable virtual desktop model.http://www.accelacomm.com/jaw/sfnl/114/51426474/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
