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TUCAN tests

Run the invariance tests with

python -m <database>.test invariance --result-destination path/to/invariance/results.sqlite

and the regression tests with

python -m <database>.test regression --result-destination path/to/regression/results.sqlite --reference-result path/to/regression/reference.sqlite

Before running the regression tests, compute a regression reference with

python -m <database>.test regression --compute-reference-result --result-destination path/to/regression/reference.sqlite

Notes

Tucan invariance tests against 1 PubChem SDF (containing 500,000 compounds), distributed over 8 processes ran for about 42 minutes (2502 seconds). Assuming that PubChem contains about 150,000,000 compounds, the expected runtime is 150,000,000 compounds / 500,000 compounds * 42 minutes = 12600 minutes = 210 hours = 8.75 days. The runtime could be reduced significantly by distributing the test over more processes.

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Tests against the PubChem database

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