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? - Noel ------------------------------------------------------------------------------ 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
