Gianluca,
On Wed, Jan 15, 2014 at 4:57 AM, Gianluca Sforna <[email protected]> wrote:
> Before I go digging the repository, can anyone tell me if the test
> suite includes stuff for the postgres cartridge?
> I am particularly interested in comparing results and performance with
> a custom solution I have here.
>
There is a test suite for the cartridge that includes looking at
substructure search. It's a very limited set of query cases that is
primarily focussed on ensuring that searches using the fingerprint index
return the same results as searches without the fingerprint index. It's
probably too limited to use for much else.
I have some test sets that I use for testing substructure search accuracy
and performance. These two blog posts discuss the sets and some work with
them:
http://rdkit.blogspot.ch/2013/11/fingerprint-based-substructure.html
http://rdkit.blogspot.ch/2013/11/substructure-fingerprints-and-cartridge.html
The datasets for those posts are, like all the data sets from the blog, are
on github:
https://github.com/greglandrum/rdkit_blog/tree/master/data
If you're interested in SMARTS-based test cases, then the best query data
set I know of is the one that Andrew Dalke put together:
https://bitbucket.org/dalke/sqc
Andrew's set includes queries from a few different sources.
-greg
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