[Zinc-fans] Searching ZINC

[John J. Irwin]

Hi Ute

Thanks for your question about ZINC. Sorry to have overlooked your 
earlier question. Did you try

[C;R1]1[C;R1][C;R1][C;R1][C;R1][C;R1][C;R1]1

to look for cycloheptane?  I found 100s. The R1 says the C atom is a 
member of 1 ring"

John

The result you got using Tversky yielding rings that are not 
cycloheptane is a puzzle, and I am looking into it. We do know that we 
need to change the way we are doing fingerprints - some queries give 
surprising (bizarre) results.




Ute Roehrig wrote:
> Hello,
>
> I wrote to this mailing list a while ago, asking about SMILES/SMARTS
> search in ZINC, but I didn't get an answer, so please let me restate
> my question.
>
> Is it possible to search in ZINC all molecules that contain a certain
> motif, such as a cycloheptane ring for example? From the documentation
> I guess it should be possible by searching for
> C1CCCCCC1 100 0 100
> but this yields many hits which don't contain a cycloheptane ring. Is
> there a better way to do?
>
> Thank you very much for your help,
> Ute
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