Handle invalid molecules #53
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# Conflicts: # scikit_mol/conversions.py # scikit_mol/fingerprints.py # tests/fixtures.py
Handle invalid molecules. Draft, examine pytest errors and review.
…obust to falsy input.
…ound some of the tests with pandas output. Need more analysis
…work on the wrapper class?? but it works if set on e.g. a pca instance.
…switch the handle_errors settings recursively on a sklearn pipeline or similar.
…eed to test it extensively. pytests test proceed, but only because error handling is default switched off. Also need to update docstrings and cleanup the files
added 17 commits
September 27, 2024 17:16
…es, plus other expansions.
…still need to revisit the fixtures for invalid mols
…s for the fingerprints (which highlighted a bug in the parallel code that was fixed).
…transformer and the wrapper. Now its possible to select if nonfinite values should be masked or not masked.
…n commiting to main on GitHub)
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An exciting update that brings in the capability to handle batches with invalid smiles or mols, which will make deployment and use of the models for inference easier as we don't need to precheck that smiles are sanitizable and mols are valid.