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sustainable-processes / ORDerly

Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
MIT License
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Expand testing #82

Open dswigh opened 1 year ago

dswigh commented 1 year ago
  1. find a case for test_rxn_input_extractor and handle_rxn_obj that contains ice
  2. Check that solvents csv is well formed
  3. Test all 4 options for handling unresolvable names (TFF, FTF, FFT, FFF): set_unresolved_names_to_none_if_mapped_rxn_str_exists_else_del_rxn, remove_rxn_with_unresolved_names, set_unresolved_names_to_none
  4. is_mapped function in cleaning
  5. Check that there are no solvents outside solvents label, unless it has a mapped atom (and is thus a reactant).