If I understand correctly, the SQT searches for possible matches of a query pattern in a target structure. >From that point of view two hits make a lot of sense: You have a symmetrical cyclic molecule, so you get one hit for the expected mapping, and one hit for the mirror-image mapping.
explanation in lovely ascii art: provided molecule: ....n2--n3 .../........| c1.........| ...\........| ....n5--n4 provided query: ..nB---nC ./........| cA......| .\........| ..nE---nD match 1: (pairwise matching: 1A, 2B, 3C, 4D, 5E) ...n2--n3 ../........| c1........| ..\........| ...n5--n4 match 2: (pairwise matching: 1A, 2E, 3D, 4C, 5B) ...n5--n4 ../........| c1........| ..\........| ...n2--n3 Cheers, Jules On 26 September 2010 15:16, Rajarshi Guha <[email protected]> wrote: > > 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 > ------------------------------------------------------------------------------ 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
