matchms.filtering.metadata_processing.add_fingerprint module

matchms.filtering.metadata_processing.add_fingerprint.add_fingerprint(spectrum_in: Spectrum | None, fingerprint_type: str = 'daylight', nbits: int = 2048, clone: bool | None = True) → Spectrum | None[source]

Add molecular finterprint to spectrum.

If smiles or inchi present in metadata, derive a molecular finterprint and add it to the spectrum.

Parameters:

  • spectrum_in – Input spectrum.

  • fingerprint_type – Determine method for deriving molecular fingerprints. Supported choices are “daylight”, “morgan1”, “morgan2”, “morgan3”. Default is “daylight”.

  • nbits – Dimension or number of bits of generated fingerprint. Default is 2048.

  • clone – Optionally clone the Spectrum.

Returns:

Spectrum with added fingerprint derived from SMILES or INCHI, or None if not present.

Return type:

Spectrum or None