Benchmarking/Unit Testing Chem-informatics Coode - Githubissues

igematberkeley / NLPChemExtractor

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Benchmarking/Unit Testing Chem-informatics Coode #10

Closed sravyab36 closed 3 years ago

sravyab36 commented 3 years ago

Benchmarking Tests (open to additions)

How many ROs successfully projected onto one molecule vs two molecules
How many ROs are throwing exceptions when projected??
After implementing mass differences, make sure this is working properly by ensuring that we aren't losing any reactions by limiting RO projections based on mass differences

Specific Units Tests

Make sure combinatorials are exhaustive
Few test data rows, see if they are returning expected output

sravyab36 commented 3 years ago

Take BRENDA reactions and put them through the chemoinformatics pipeline