On Sun, Dec 20, 2009 at 6:07 PM, Noel O'Boyle <baoille...@gmail.com> wrote: > Re CDK 1.2.3... > > I have been using the SMILESWriter in cinfony to write out SMILES > strings, but a user reported that benzene was being written out as > C1CCCCC1. If instead I use the SmilesGenerator, then I can > setUseAromaticityFlag and there is no problem. > > Is it possible to setUseAromaticityFlag with the SMILESWriter, or > should I simply avoid using this class and use the Generator instead?
I guess this should be added to the writer too... I'll consider this a feature request... it's easy to implement, so ping me in about a week, if there is not commit yet... Egon -- Post-doc @ Uppsala University Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ This SF.Net email is sponsored by the Verizon Developer Community Take advantage of Verizon's best-in-class app development support A streamlined, 14 day to market process makes app distribution fast and easy Join now and get one step closer to millions of Verizon customers http://p.sf.net/sfu/verizon-dev2dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
