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) → Spectrum | None

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.