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Check for validity of molecules when reading #27

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cisert opened this issue Jun 28, 2021 · 0 comments · Fixed by #30
Closed

Check for validity of molecules when reading #27

cisert opened this issue Jun 28, 2021 · 0 comments · Fixed by #30
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@cisert
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cisert commented Jun 28, 2021

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

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 (for example_file_1.sdf) or just an empty list (for example_file_2.sdf), so we could check for that.

@cisert cisert linked a pull request Jun 28, 2021 that will close this issue
@cisert cisert assigned cisert and unassigned josejimenezluna Jun 28, 2021
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