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When an invalid input file is provided, OpenBabel does print a warning, but we try to keep going and return somewhat confusing errors.
example_file_1.sdf returns Molecules at position [0] have no 3D conformations available. Either provide a mol with one or re-run calculator with force3D=True.
example_file_2.sdf returns need at least one array to concatenate
Checking if molecules are valid and throwing an error if not might be clearer for the user. In the two cases above, input_ is either a list of empty (no atoms) pybel molecules (for example_file_1.sdf) or just an empty list (for example_file_2.sdf), so we could check for that.
The text was updated successfully, but these errors were encountered:
When an invalid input file is provided, OpenBabel does print a warning, but we try to keep going and return somewhat confusing errors.
example_file_1.sdf
returnsMolecules at position [0] have no 3D conformations available. Either provide a mol with one or re-run calculator with force3D=True.
example_file_2.sdf
returnsneed at least one array to concatenate
example_files.zip
Checking if molecules are valid and throwing an error if not might be clearer for the user. In the two cases above,
input_
is either a list of empty (no atoms) pybel molecules (forexample_file_1.sdf
) or just an empty list (forexample_file_2.sdf
), so we could check for that.The text was updated successfully, but these errors were encountered: