rxn.chemutils.miscellaneous.canonicalize_file

rxn.chemutils.miscellaneous.canonicalize_file(input_file, output_file, check_valence=True, fallback_value='', sort_molecules=False)[source]
Parameters

  • input_file (Union[str, PathLike]) –

  • output_file (Union[str, PathLike]) –

  • check_valence (bool, default: True) –

  • fallback_value (str, default: '') –

  • sort_molecules (bool, default: False) –

Return type

None