Re: [Cdk-devel] [OpenBabel-Devel] SMARTS matching comparisons

[Noel O'B. <bao...@gm...>]

That's really nice Rajarshi.

I'll get in touch regarding including RDKit. These sorts of
cross-comparisons are very quick to find bugs/limitations.

Do you have a similar test suite for SMILES by any chance?

Noel

2008/5/21 Rajarshi Guha <rg...@in...>:
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> Hi, I thought this might be interesting for both groups, hence the
> cross-post.
>
> I used the Daylight SMARTS examples plus a few extra (158 cases in
> total) to compare the SMARTS matching performance (i.e., correctness
> and not speed) of CDK, OB and OEChem. They compare pretty well and
> the failures for CDK and OEChem are easily rationalized, though I
> don't know much about the OB implementation to comment
>
> http://cheminfo.informatics.indiana.edu/~rguha/code/smartscomp/
>
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> Rajarshi Guha  <rg...@in...>
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