Hi Martin, I have not had time to answer earlier; it was on my list, but since you seem stuck with it...
On Fri, Sep 2, 2011 at 12:12 PM, Martin Guetlein <[email protected]> wrote: > IMHO, the problem is that the smiles writer (is there a smarts writer?) No. What is the data model you like to save as SMARTS? > has its own armaticity detection. Not really. It might be solved by using SmilesGenerator.setUseAromaticityFlag(true)... Can you give that a try? 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
