Source code for matchms.filtering.metadata_processing.derive_inchi_from_smiles

import logging
from matchms.filtering.filter_utils.smile_inchi_inchikey_conversions import (
    convert_smiles_to_inchi, is_valid_inchi, is_valid_smiles)
from matchms.typing import SpectrumType


logger = logging.getLogger("matchms")


def derive_inchi_from_smiles(spectrum_in: SpectrumType) -> SpectrumType:
    """Find missing Inchi and derive from smiles where possible."""
    if spectrum_in is None:
        return None

    spectrum = spectrum_in.clone()
    inchi = spectrum.get("inchi")
    smiles = spectrum.get("smiles")

    if not is_valid_inchi(inchi) and is_valid_smiles(smiles):
        inchi = convert_smiles_to_inchi(smiles)
        if inchi:
            inchi = inchi.rstrip()
            spectrum.set("inchi", inchi)
            logger.info("Added InChI (%s) to metadata (was converted from smiles).", inchi)
        else:
            logger.warning("Could not convert smiles %s to InChI.", smiles)

    return spectrum