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

[John J. Irwin]

Hi Jens

We appreciate this message that you sent us back in February about 
problems you found in ZINC 7. Since then, a new and I hope much improved 
version of ZINC, version 8, has appeared. I would be grateful if - 
should you have time - you would let us know if any of these problems 
still exist.

Best regards

John


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. I've compiled a list
> of ids where you find different compounds (acc. to a unique SMILES
> string computed with MOE) under each id. As an example, I've also
> attached two compounds with id ZINC00000308 where you can see that they
> really differ in structure.
>
> Best regards,
>   Jens
>  
>