Source code for matchms.filtering.derive_inchi_from_smiles

import logging
from ..metadata_utils import (convert_smiles_to_inchi, is_valid_inchi,
                              is_valid_smiles)
from ..typing import SpectrumType


logger = logging.getLogger("matchms")


[docs]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