matchms.filtering.harmonize_undefined_smiles module

matchms.filtering.harmonize_undefined_smiles.harmonize_undefined_smiles(spectrum_in: Spectrum, undefined: str = '', aliases: Optional[List[str]] = None) Spectrum[source]

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

Parameters
  • 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”].