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Fix inconsistencies in filtering pipline #580

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florian-huber opened this issue Nov 23, 2023 · 0 comments
Open

Fix inconsistencies in filtering pipline #580

florian-huber opened this issue Nov 23, 2023 · 0 comments

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@florian-huber
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florian-huber commented Nov 23, 2023

During some testing I came across a few smaller things/inconsistencies/bugs in the filtering pipeline.

  1. repair_not_matching_annotation
  • sometimes gave the following warning: WARNING:matchms:repair_not_matching_annotation:Please first run repair_inchi_from_smiles, repair_smiles_from_inchi and repair_inchikey. The spectrum had partly valid annotations, this shows that these repair functions were not yet run.
  • This message came even though all default filters were run before.
  • And the function names are wrong, it should probably be derive_smiles_form_inchi etc. ?
  1. repair_precursor_is_parent_mass and several others use get_monoisotopic_neutral_mass(smiles)
  • Should we add the option to work from the inchi as well? (because it failed for several cases, nothing too bad, but maybe something for future PRs)
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