Fingerprints
Fragments
Metadata
Pipeline
Scores
Spectrum
SpectrumProcessor
calculate_scores()
set_matchms_logger_level()
SpeciesString
add_compound_name()
add_fingerprint()
add_parent_mass()
add_precursor_formula()
add_precursor_mz()
add_retention_index()
add_retention_time()
clean_adduct()
clean_compound_name()
correct_charge()
default_filters()
derive_adduct_from_name()
derive_annotation_from_compound_name()
derive_formula_from_name()
derive_formula_from_smiles()
derive_inchi_from_smiles()
derive_inchikey_from_inchi()
derive_ionmode()
derive_smiles_from_inchi()
harmonize_undefined_inchi()
harmonize_undefined_inchikey()
harmonize_undefined_smiles()
interpret_pepmass()
make_charge_int()
normalize_intensities()
reduce_to_number_of_peaks()
remove_noise_below_frequent_intensities()
remove_peaks_around_precursor_mz()
remove_peaks_outside_top_k()
remove_peaks_relative_to_precursor_mz()
remove_profiled_spectra()
repair_adduct_and_parent_mass_based_on_smiles()
repair_adduct_based_on_parent_mass()
repair_inchi_inchikey_smiles()
repair_not_matching_annotation()
repair_parent_mass_from_smiles()
repair_parent_mass_is_molar_mass()
repair_parent_mass_match_smiles_wrapper()
repair_smiles_of_salts()
require_compound_name()
require_correct_ionmode()
require_formula()
require_matching_adduct_precursor_mz_parent_mass()
require_maximum_number_of_peaks()
require_minimum_number_of_high_peaks()
require_minimum_number_of_peaks()
require_parent_mass_match_smiles()
require_precursor_below_mz()
require_precursor_mz()
require_retention_index()
require_retention_time()
require_valid_annotation()
select_by_intensity()
select_by_mz()
select_by_relative_intensity()
Ensure that the molecular formula is present and looks like a valid formula.