[Zinc-fans] Possible duplicates in ZINC

[John J. Irwin]

Hi Noel

Thanks for your interest in ZINC, and your offer to help finding
duplicates. We are well aware of this problem, and it is our aim to put
it right. Please do send me your list (off the list).

Thanks!

John


Noel O'Boyle wrote:
> Dear Dr. Irwin,
>
> I've been testing out Open Babel on the data in the first slice of the
> drug-like molecules subset of ZINC. The results are briefly discussed
> at:
>
> http://baoilleach.blogspot.com/2007/07/pybel-just-how-unique-are-your.html
> and
> http://baoilleach.blogspot.com/2007/07/pybel-just-how-unique-are-your_12.html
>
> In short, there appear to be a couple of cases of multiple duplicates.
> If you're interested in resolving this, I can send you off-list the
> ZINC IDs. I can also carry out this procedure for other datasets.
>
> Regards,
>    Noel O'Boyle
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