matchms.filtering.metadata_processing.derive_inchi_from_smiles module

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

Find missing Inchi and derive from smiles where possible.

Parameters:

  • spectrum_in – Input spectrum.

  • clone – Optionally clone the Spectrum.

Returns:

Spectrum with added INCHI, or None if not present.

Return type:

Spectrum or None