Check correctness of data preparation at setup

ersilia-os / zaira-chem

Automated QSAR based on multiple small molecule descriptors

GNU General Public License v3.0

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Closed miquelduranfrigola closed 2 years ago

miquelduranfrigola commented 2 years ago

We need to be sure that data are prepared correctly:

Check chemical similarity (near exactness) of molecules before and after MELLODDY
Check correctness of outcome data before and after transformation