[Zinc-fans] subset membership

[John J. Irwin]

Hi Wally

Walter Novak wrote:
> Hi Fans,
>
> Is there an easy way to tell what subsets a particular compound  
> belongs to? i.e. lead-like, drug-like, etc?
>   
That seems like such a reasonable request, but it wasn't a design
criterion, so we don't keep track explicitly. You should be able to
figure out which subset a compound _should_ belong to based on its
properties. You can also simply download the files and grep for it. The
ready-to-download subsets are static exports from the database, which
itself is updated daily.  The subsets are often weeks or months old, so
changes (adds/deletes) may have occurred in the meantime. Can you tell
me how knowing what subset a compound is in would help you?

good docking

John
UCSF ZINC Team
> Best,
> Wally
>
> Walter R.P. Novak, Ph.D.
> Postdoctoral Fellow
> Rosenstiel Basic Medical Research Center
> Brandeis University
> 415 South St. MS 029
> Waltham, MA 02454-9110
> Phone: (781) 736-4944
> Fax: (781) 736-2405
>
>
>
>
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