mol2rdkit_phys_chem: make failure on any error optional #11
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- Add a parameter fails_on_any_error to MolToRDKitPhysChem
to get partial results when the computation of a single
physchem descriptor fails.
- Exceptions are now catched for individual descriptors.
- Exceptions can optionally be logged.
- Validity of user-defined descriptor names is checked
in the constructor.
- Rename local variable to not shadow another.
- Suppress pylint warning about to broad exceptions.
- Add setter for descriptor list to validate user
provided descriptor names at a central position
in the code.
- Ignore None type in setter for descriptor_list to enable
optional input validation and an optional None.
- See python/mypy#3004 as reference.
c-w-feldmann
approved these changes
May 17, 2024
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Add a parameter fails_on_any_error to MolToRDKitPhysChem to get partial results when the computation of a single physchem descriptor fails.
This feature is necessary for data analysis, where we want to examine data even if one of 200 descriptors failed to be calculated.