matchms.filtering.metadata_processing.repair_inchi_inchikey_smiles module

matchms.filtering.metadata_processing.repair_inchi_inchikey_smiles.repair_inchi_inchikey_smiles(spectrum_in: Spectrum, clone: bool | None = True) → Spectrum | None[source]

Check if inchi, inchikey, and smiles entries seem correct. Detect and correct if any of those entries clearly belongs into one of the other two fields (e.g. inchikey found in inchi field).

Parameters:

  • spectrum_in – Input spectrum.

  • clone – Optionally clone the Spectrum.

Returns:

Spectrum with repaired INCHI, INCHIKEY and SMILES, or None if not present.

Return type:

Spectrum or None