Dear RDKit community,
I'm getting unexpected results when combining SMARTS substructure
comparisons in SQL statements, and I'd like to ask for feedback to help me
understand what's going on.
Given an element, say Au, when I make a query like this:
SELECT cpds.cid FROM cpds WHERE (cpds.molecule
Hi Akos
Very strange behaviour. I don't see anything wrong with your SQL syntax.
I've tried equivalent searches in my 2.6M compound database and they give
the expected results. I used iodine rather than gold, for which there are
19504 structures. Adding the qualifying SQL clauses singly and in
I agree with Chris' later comment that this doesn't look right.
Here's a simple test you can do in order to see if the right thing is
happening:
chembl_21=# select * from (select
'C1(=C(C(=C(C(=C1F)F)P(C2=C(C(=C(C(=C2F)F)F)F)F)C3=C(C(=C(C(=C3F)F)F)F)F)F)F)F.Cl[Au]'::mol
as mol) tmp where
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
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