matchms.filtering.metadata_processing.repair_smiles_of_salts module

matchms.filtering.metadata_processing.repair_smiles_of_salts.repair_smiles_of_salts(spectrum_in, mass_tolerance)

Repairs the smiles of a salt to match the parent mass. E.g. C1=NC2=NC=NC(=C2N1)N.Cl is converted to 1=NC2=NC=NC(=C2N1)N if this matches the parent mass Checks if parent mass matches one of the ions