On Fri, Sep 24, 2010 at 2:15 PM, Egon Willighagen <[email protected]> wrote: > On Fri, Sep 24, 2010 at 2:11 PM, Rajarshi Guha <[email protected]> > wrote: >> n1nncn1 doesn't seem to be a valid SMILES - you're missing a H. > > Arghh... should have checked for that... :(
OK, I updated my use case to look like: SMILES: [nH]1nncn1 SMARTS:[$(n1nncn1)] But now the SMARTSQueryTool returns me two hits... I would expect one unique hit... Suggestions? 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
