[Zinc-fans] Possible duplicates in ZINC

[Noel O'Boyle]

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