Hi Chris and Greg,

Thank you for helping me identify possible problems.

- The query that Chris suggested to identify count(cid) > 1 returned 0
rows. I was kind of expecting this to be the glaringly obvious problem, but
maybe it's more subtle.
- Greg's test also returned 0 rows. That is reassuring.

The likely culprit is the database itself, which I put together using IDs
from US EPA's CompTox Dashboard. I did some checks on identifier ambiguity
while doing it, but it was also the first time I had ever used any form of
RDBMS. I did not, for example, use any constraints (!). I will re-examine
or redo that when I get a chance (and come back to you if it ends up still
looking like an RDKit-related problem after all).

Once again, thank you for your help.


Akos Kokai <http://kaios.net/>
PhD candidate, Department of Environmental Science, Policy & Management
Fellow, Berkeley Center for Green Chemistry <http://bcgc.berkeley.edu/>
University of California, Berkeley
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