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Set up Travis-CI testing #42

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davidlmobley opened this issue Jun 15, 2017 · 0 comments

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davidlmobley commented Jun 15, 2017

I want to enable Travis-CI testing. At the very least it should probably:

Check that the info in the database is complete
Check for duplicate molecules
Check that reading in the mol2/sdf files into OEMols results in the same isomeric SMILES as those corresponding to the "source data"
Re-make the plots and re-compute the statistics (and check that statistics haven't changed?)

More ambitiously, it could also:

Rebuild input files (all of them is probably too slow, though this could be flagged as a "slow" test and skipped by Travis-CI; perhaps a test could rebuild some of the input files)
...?

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