rapodaca / cheminfbenchmark forked from egonw/cheminfbenchmark

Cheminformatics Benchmark Toolkit
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Why? Because we want to:

1. measure if a patch improves performance
2. compare cheminformatics toolkits

Project
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This is an open project, and anyone can contribute or patch the
tests, in order to attempt to create a balanced and fair test suite
impartial to the toolkit being tested.

Versioning
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When reporting results for a toolkit for a test, always report the
version of ChemInfBenchmark release, as well as the test number as
listed below.

The tests
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Toolkits should always to the bare minimum; any extra things will only
make the outcome unfavourable, but toolkits may do that if they wish.

1. Convert an SD file to XYZ
2. Calculate the molecular mass of the entries in an SD file
3. Convert an SD file to CML 2.5
4. Perform a substructure match on all of the entries in an SD file
5. Parse a collection of SMILES - this will be a measure of performance and completeness
6. Detect rings in a collection of molecules.
7. Parse (not perform the search) for a collection of SMARTS patterns - this will be a measure of performance and 
completeness

Running tests
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Each test is run via a configure file. A test can be run by

$ ant -Dconfig=test-config.xml run