Closed JochenSiegWork closed 3 months ago
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.
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.