Index

_

__call__() (moleculeresolver.moleculeresolver.EmptyResonanceMolSupplierCallback method) __enter__() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) __exit__() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) __version__ (in module moleculeresolver) _available_services (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _available_services_with_batch_capabilities (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _check_and_flatten_identifiers_and_modes() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _check_for_resonance_structures (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _check_parameters() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _connections (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache attribute) _create_tables() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) _differentiate_isomers (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _differentiate_isotopes (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _differentiate_tautomers (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _get_and_run_OPSIN_executable() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _get_close_digits_on_keyboard() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

_get_info_from_CIR() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _init_session() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _is_list_of_list_of_str() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _java_path (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _main_thread_id (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache attribute) _match_SRS_results_to_identifiers() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _message_slugs_shown (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _module_path (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _OPSIN_executable_path (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _OPSIN_tempfolder (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _resilient_request() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _search() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) _session (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _session_CompTox (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _show_warning_if_non_unique_structure_was_found (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _standardization_options (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute)

A

additional_information (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) are_equal() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) are_InChIs_equal() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

are_SMILES_equal() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) available_service_API_keys (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute)

C

CAS (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) CAS_regex (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) CAS_regex_with_groups (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) cas_registry_API_token_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) check_charge() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) check_formula() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) check_molecular_mass() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) check_SMILES() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

check_structure_type() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) chemeo_API_token_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) chunker() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) clean_chemical_name() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) close_child_connections() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) combine_molecules() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) comptox_API_token_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) convert_zwitterion_to_sulfynil() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) count() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) CustomHttpAdapter (class in moleculeresolver.moleculeresolver)

D

db_path (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache attribute)

delete_by_service() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) delete_expired() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method)

E

empirical_formula_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) EmptyResonanceMolSupplierCallback (class in moleculeresolver.moleculeresolver) exists() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method)

expand_CAS_heuristically() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) expand_name_heuristically() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) expiration_datetime (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache attribute)

F

filter_and_combine_molecules() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) filter_and_sort_CAS() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) filter_and_sort_synonyms() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) filter_molecules() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) find_duplicates_in_molecule_dictionary() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) find_multiple_molecules_parallelized() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) find_salt_molecules_and_stoichometric_coefficients() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

find_single_molecule() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) find_single_molecule_crosschecked() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) find_single_molecule_interactively() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) formula_bracket_group_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) formula_to_dictionary() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) found_molecules (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute)

G

get_CompTox_request_unique_id() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_connection() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) get_from_InChI() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_from_SMILES() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_iupac_name_from_CIR() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_java_path() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_for_ion_from_partial_pubchem_search() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_CAS_registry() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_ChEBI() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_Chemeo() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_CIR() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_CompTox() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_CTS() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_NIST() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

get_molecule_from_OPSIN() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_OPSIN_batchmode() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_pubchem() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecule_from_SRS() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecules_from_CompTox_batchmode() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecules_from_pubchem_batchmode() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecules_from_SRS_batchmode() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_molecules_using_batchmode_from() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_resonance_SMILES() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_SMILES_from_image_file() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_SMILES_from_Mol_format() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) get_structure_type_from_SMILES() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) group_molecule_dictionary_by_formula() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) group_molecules_by_structure() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

H

has_isotopes() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

html_tag_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute)

I

identifier (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) InChI_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) InChI_to_SMILES() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) InChIKey_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) init_poolmanager() (moleculeresolver.moleculeresolver.CustomHttpAdapter method) intersect_molecule_dictionaries() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

is_valid_CAS() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) is_valid_InChI() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) is_valid_InChIKey() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) is_valid_SMILES() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) is_valid_SMILES_fast() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

M

mode (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) module moleculeresolver moleculeresolver.molecule moleculeresolver.moleculeresolver moleculeresolver.SqliteMoleculeCache Molecule (class in moleculeresolver) (class in moleculeresolver.molecule) molecule_cache (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) molecule_cache_db_path (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute)

molecule_cache_expiration (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) moleculeresolver module MoleculeResolver (class in moleculeresolver) (class in moleculeresolver.moleculeresolver) moleculeresolver.molecule module moleculeresolver.moleculeresolver module moleculeresolver.SqliteMoleculeCache module

N

non_generic_SMILES_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) normalize_html() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

number_of_crosschecks (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute)

P

parse_items_from_html() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

Q

query_molecule_cache() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

query_molecule_cache_batchmode() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

R

recreate_all_tables() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) remove_isotopes() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

replace_non_printable_characters() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

S

save() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) save_mol_to_PNG() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) search() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) service (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) show_mol_and_pause() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) SMILES (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) SMILES_to_InChI() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) SqliteMoleculeCache (class in moleculeresolver.SqliteMoleculeCache)

ssl_context (moleculeresolver.moleculeresolver.CustomHttpAdapter attribute) standardize_mol() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) standardize_SMILES() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) supported_modes (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) supported_modes_by_services (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) supported_services_by_mode (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) synonyms (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute)

T

take_most_common() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) tighten_commas_at_the_beginning_of_the_name_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) tighten_commas_on_enclosed_numbers_regex_compiled_list (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) tighten_commas_on_N_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute)

to_dict() (moleculeresolver.Molecule method) (moleculeresolver.molecule.Molecule method) to_hill_formula() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) to_SMILES() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) try_disconnect_more_metals() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)