matchms.filtering.metadata_processing.derive_inchikey_from_inchi module

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

Find missing InchiKey and derive from Inchi where possible.

Parameters:

  • spectrum_in – Input spectrum.

  • clone – Optionally clone the Spectrum.

Returns:

Spectrum with added INCHIKEY, or None if not present.

Return type:

Spectrum or None