[Zinc-fans] non-unique ZINC ids in Zinc7

[John J. Irwin]

Hi Jens

Thank you for your email. I believe this has been mostly if not entirely 
cleared up, database-wide, in ZINC 8, which is available in beta now 
(http://zinc8.docking.org/) and will become the default version soon.

John
UCSF ZINC Team

Jens Auer wrote:
> Hi,
>
> we have just found several molecules in the Zinc7 database which are
> different in structure but have the same ZINC id. The complete list includes 
> ~23000 ids, where most of the time two or three entries correspond the same
> SMILES string (it also include the  ZINC01278699 from the errata which matches 
> more than a hundred SMILES strings). I can send you the list of these ids if you're interested, but 
> it is too large to be posted here on the mailing list. I've attached a samle sd-file with
> two compounds with the same id but different structure for illustration.
>
> Best regards,
>   Jens
>  
>   
> ------------------------------------------------------------------------
>
> _______________________________________________
> Zinc-fans mailing list
> Zinc-fans at docking.org
> http://blur.compbio.ucsf.edu/mailman/listinfo/zinc-fans