On Sep 26, 2010, at 6:34 AM, Egon Willighagen wrote: > 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?
Well Daylight agrees with the number of hits - but to be honest I can't work out what the SMARTS is supposed to match. My initial guess was that it would match anything connected to a tetrazole -but that doesn't match the results ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- The only perfect science is hindsight. ------------------------------------------------------------------------------ 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
