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matchms / matchms

Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.
Apache License 2.0
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require_matching_compound_name_and_annotation #564

Open niekdejonge opened 7 months ago

niekdejonge commented 7 months ago

We are able to add annotation from pubchem with the derive_annotation_from_compound_name. This is only run, when there is not yet any smiles or inchi in the metadata. As an extra check we could check that smiles and inchi actually match the compound name when available on pubchem. This would search on pubchem and if a match is available checks if it matches the annotation already in the metadata. If there is a mismatch the spectrum is removed.

This filter is mostly useful if you allow a user to directly make changes to the given annotation/ compound name.

github-actions[bot] commented 2 weeks ago

This issue is stale because it has been open for 180 days with no activity.