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During some testing I came across a few smaller things/inconsistencies/bugs in the filtering pipeline.
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. ?
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)
The text was updated successfully, but these errors were encountered:
During some testing I came across a few smaller things/inconsistencies/bugs in the filtering pipeline.
repair_not_matching_annotation
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.
derive_smiles_form_inchi
etc. ?repair_precursor_is_parent_mass
and several others useget_monoisotopic_neutral_mass(smiles)
The text was updated successfully, but these errors were encountered: