matchms.filtering.metadata_processing.harmonize_undefined_smiles module

matchms.filtering.metadata_processing.harmonize_undefined_smiles.harmonize_undefined_smiles(spectrum_in: Spectrum, undefined: str = '', aliases: List[str] = None, clone: bool | None = True) → Spectrum | None[source]

Replace all aliases for empty/undefined smiles entries by undefined.

Parameters:

  • spectrum_in – Input spectrum.

  • undefined – Give desired entry for undefined smiles fields. Default is “”.

  • aliases – Enter list of strings that are expected to represent undefined entries. Default is [“”, “N/A”, “NA”, “n/a”, “no data”].

  • clone – Optionally clone the Spectrum.

Returns:

Spectrum with undefined SMILES if not present or N/A, or None if not present.

Return type:

Spectrum or None