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) _adapters (moleculeresolver.services.registry.ServiceAdapterRegistry attribute) (moleculeresolver.services.ServiceAdapterRegistry attribute) _available_services (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _available_services_with_batch_capabilities (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _build_candidate_evidence() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _build_resolution_result() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _build_result() (moleculeresolver.services.CASRegistryServiceAdapter method) (moleculeresolver.services.ChEBIServiceAdapter method) (moleculeresolver.services.ChemeoServiceAdapter method) (moleculeresolver.services.CompToxServiceAdapter method) (moleculeresolver.services.CTSServiceAdapter method) (moleculeresolver.services.NISTServiceAdapter method) (moleculeresolver.services.other_adapters._ModeDrivenAdapter method) (moleculeresolver.services.other_adapters.CASRegistryServiceAdapter method) (moleculeresolver.services.other_adapters.ChEBIServiceAdapter method) (moleculeresolver.services.other_adapters.ChemeoServiceAdapter method) (moleculeresolver.services.other_adapters.CompToxServiceAdapter method) (moleculeresolver.services.other_adapters.CTSServiceAdapter method) (moleculeresolver.services.other_adapters.NISTServiceAdapter method) (moleculeresolver.services.other_adapters.SRSServiceAdapter method) (moleculeresolver.services.SRSServiceAdapter method) _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) _cleanup_opsin_tempfolder() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _collect_opsin_isomer_matches() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _connections (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache attribute) _create_opsin_tempfolder() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _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) _enter_molecule_cache_context() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _enter_rdkit_log_context() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

_expand_identifier_mode_pairs() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _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) _ModeDrivenAdapter (class in moleculeresolver.services.other_adapters) _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) _rank_candidate_evidence() (moleculeresolver.MoleculeResolver static method) (moleculeresolver.moleculeresolver.MoleculeResolver static method) _register_default_service_adapters() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _resilient_request() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _resolve_identifier_with_adapter() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _resolve_service_with_adapter() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _resolve_single_service_candidate() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _search() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) _service_adapters (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) _service_result_to_exhaustive_candidate() (moleculeresolver.MoleculeResolver static method) (moleculeresolver.moleculeresolver.MoleculeResolver static 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) _teardown_runtime_contexts() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) _validate_resolution_mode() (moleculeresolver.MoleculeResolver static method) (moleculeresolver.moleculeresolver.MoleculeResolver static method)

A

additional_information (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) (moleculeresolver.services.base.ServiceSearchResult attribute) (moleculeresolver.services.ServiceSearchResult 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)

B

best_molecule (moleculeresolver.resolution.evidence.ResolutionResult attribute) (moleculeresolver.resolution.ResolutionResult attribute) bond_stereo_bonus (moleculeresolver.resolution.models.WeightedStructureScore attribute) (moleculeresolver.resolution.WeightedStructureScore attribute)

bond_stereo_count (moleculeresolver.resolution.models.StructureGroupCandidate attribute) (moleculeresolver.resolution.StructureGroupCandidate attribute) build_structure_group_candidates() (in module moleculeresolver.resolution) (in module moleculeresolver.resolution.models)

C

CandidateEvidence (class in moleculeresolver.resolution) (class in moleculeresolver.resolution.evidence) CAS (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) cas (moleculeresolver.services.base.ServiceSearchResult attribute) (moleculeresolver.services.ServiceSearchResult 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) CASRegistryServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.other_adapters) ChEBIServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.other_adapters) 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)

ChemeoServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.other_adapters) chiral_center_count (moleculeresolver.resolution.models.StructureGroupCandidate attribute) (moleculeresolver.resolution.StructureGroupCandidate attribute) chunker() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) CIRServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.cir_adapter) 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) CompToxServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.other_adapters) convert_zwitterion_to_sulfynil() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) count() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) crosscheck_count (moleculeresolver.resolution.models.StructureGroupCandidate attribute) (moleculeresolver.resolution.models.WeightedStructureScore attribute) (moleculeresolver.resolution.StructureGroupCandidate attribute) (moleculeresolver.resolution.WeightedStructureScore attribute) CTSServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.other_adapters) current_service (moleculeresolver.services.base.ServiceSearchResult attribute) (moleculeresolver.services.ServiceSearchResult attribute) CustomHttpAdapter (class in moleculeresolver.moleculeresolver)

D

db_path (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache attribute) defined_chiral_center_count (moleculeresolver.resolution.models.StructureGroupCandidate attribute) (moleculeresolver.resolution.StructureGroupCandidate attribute)

defined_chirality_bonus (moleculeresolver.resolution.models.WeightedStructureScore attribute) (moleculeresolver.resolution.WeightedStructureScore 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

fetch_method_name (moleculeresolver.services.CASRegistryServiceAdapter attribute) (moleculeresolver.services.ChEBIServiceAdapter attribute) (moleculeresolver.services.ChemeoServiceAdapter attribute) (moleculeresolver.services.CompToxServiceAdapter attribute) (moleculeresolver.services.CTSServiceAdapter attribute) (moleculeresolver.services.NISTServiceAdapter attribute) (moleculeresolver.services.other_adapters._ModeDrivenAdapter attribute) (moleculeresolver.services.other_adapters.CASRegistryServiceAdapter attribute) (moleculeresolver.services.other_adapters.ChEBIServiceAdapter attribute) (moleculeresolver.services.other_adapters.ChemeoServiceAdapter attribute) (moleculeresolver.services.other_adapters.CompToxServiceAdapter attribute) (moleculeresolver.services.other_adapters.CTSServiceAdapter attribute) (moleculeresolver.services.other_adapters.NISTServiceAdapter attribute) (moleculeresolver.services.other_adapters.SRSServiceAdapter attribute) (moleculeresolver.services.SRSServiceAdapter attribute) 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() (moleculeresolver.services.registry.ServiceAdapterRegistry method) (moleculeresolver.services.ServiceAdapterRegistry method) 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) grouped_by_structure (moleculeresolver.resolution.evidence.ResolutionResult attribute) (moleculeresolver.resolution.ResolutionResult attribute)

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) identifier_concordance_count (moleculeresolver.resolution.CandidateEvidence attribute) (moleculeresolver.resolution.evidence.CandidateEvidence attribute) identifier_used (moleculeresolver.services.base.ServiceSearchResult attribute) (moleculeresolver.services.ServiceSearchResult attribute) identifiers (moleculeresolver.resolution.CandidateEvidence attribute) (moleculeresolver.resolution.evidence.CandidateEvidence 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) isomer_specificity_bonus (moleculeresolver.resolution.models.WeightedStructureScore property) (moleculeresolver.resolution.WeightedStructureScore property)

M

mode (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) mode_used (moleculeresolver.services.base.ServiceSearchResult attribute) (moleculeresolver.services.ServiceSearchResult attribute) module moleculeresolver moleculeresolver.molecule moleculeresolver.moleculeresolver moleculeresolver.resolution moleculeresolver.resolution.evidence moleculeresolver.resolution.models moleculeresolver.resolution.scorer moleculeresolver.resolution.selector moleculeresolver.services moleculeresolver.services.base moleculeresolver.services.cir_adapter moleculeresolver.services.opsin_adapter moleculeresolver.services.other_adapters moleculeresolver.services.pubchem_adapter moleculeresolver.services.registry moleculeresolver.SqliteMoleculeCache Molecule (class in moleculeresolver) (class in moleculeresolver.molecule) molecule (moleculeresolver.services.base.ServiceSearchResult attribute) (moleculeresolver.services.ServiceSearchResult attribute) 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.resolution module moleculeresolver.resolution.evidence module moleculeresolver.resolution.models module moleculeresolver.resolution.scorer module moleculeresolver.resolution.selector module moleculeresolver.services module moleculeresolver.services.base module moleculeresolver.services.cir_adapter module moleculeresolver.services.opsin_adapter module moleculeresolver.services.other_adapters module moleculeresolver.services.pubchem_adapter module moleculeresolver.services.registry module moleculeresolver.SqliteMoleculeCache module molecules (moleculeresolver.resolution.models.StructureGroupCandidate attribute) (moleculeresolver.resolution.StructureGroupCandidate attribute)

N

name (moleculeresolver.services.base.ServiceAdapter attribute) (moleculeresolver.services.CASRegistryServiceAdapter attribute) (moleculeresolver.services.ChEBIServiceAdapter attribute) (moleculeresolver.services.ChemeoServiceAdapter attribute) (moleculeresolver.services.cir_adapter.CIRServiceAdapter attribute) (moleculeresolver.services.CIRServiceAdapter attribute) (moleculeresolver.services.CompToxServiceAdapter attribute) (moleculeresolver.services.CTSServiceAdapter attribute) (moleculeresolver.services.NISTServiceAdapter attribute) (moleculeresolver.services.opsin_adapter.OPSINServiceAdapter attribute) (moleculeresolver.services.OPSINServiceAdapter attribute) (moleculeresolver.services.other_adapters.CASRegistryServiceAdapter attribute) (moleculeresolver.services.other_adapters.ChEBIServiceAdapter attribute) (moleculeresolver.services.other_adapters.ChemeoServiceAdapter attribute) (moleculeresolver.services.other_adapters.CompToxServiceAdapter attribute) (moleculeresolver.services.other_adapters.CTSServiceAdapter attribute) (moleculeresolver.services.other_adapters.NISTServiceAdapter attribute) (moleculeresolver.services.other_adapters.SRSServiceAdapter attribute) (moleculeresolver.services.pubchem_adapter.PubChemServiceAdapter attribute) (moleculeresolver.services.PubChemServiceAdapter attribute) (moleculeresolver.services.ServiceAdapter attribute) (moleculeresolver.services.SRSServiceAdapter attribute)

names() (moleculeresolver.services.registry.ServiceAdapterRegistry method) (moleculeresolver.services.ServiceAdapterRegistry method) NISTServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.other_adapters) non_generic_SMILES_regex_compiled (moleculeresolver.MoleculeResolver attribute) (moleculeresolver.moleculeresolver.MoleculeResolver attribute) non_isomeric_smiles (moleculeresolver.resolution.models.StructureGroupCandidate attribute) (moleculeresolver.resolution.StructureGroupCandidate attribute) normalize_html() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) number_of_crosschecks (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute)

O

opsin_bonus (moleculeresolver.resolution.models.WeightedStructureScore attribute) (moleculeresolver.resolution.WeightedStructureScore attribute)

OPSINServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.opsin_adapter)

P

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

PubChemServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.pubchem_adapter)

Q

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

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

R

ranked_candidates (moleculeresolver.resolution.evidence.ResolutionResult attribute) (moleculeresolver.resolution.ResolutionResult attribute) recreate_all_tables() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) register() (moleculeresolver.services.registry.ServiceAdapterRegistry method) (moleculeresolver.services.ServiceAdapterRegistry method) remove_isotopes() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) replace_non_printable_characters() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) ResolutionMode (in module moleculeresolver.moleculeresolver) ResolutionResult (class in moleculeresolver.resolution) (class in moleculeresolver.resolution.evidence)

resolve() (moleculeresolver.services.base.ServiceAdapter method) (moleculeresolver.services.ServiceAdapter method) resolve_one() (moleculeresolver.services.base.ServiceAdapter method) (moleculeresolver.services.cir_adapter.CIRServiceAdapter method) (moleculeresolver.services.CIRServiceAdapter method) (moleculeresolver.services.opsin_adapter.OPSINServiceAdapter method) (moleculeresolver.services.OPSINServiceAdapter method) (moleculeresolver.services.other_adapters._ModeDrivenAdapter method) (moleculeresolver.services.pubchem_adapter.PubChemServiceAdapter method) (moleculeresolver.services.PubChemServiceAdapter method) (moleculeresolver.services.ServiceAdapter method)

S

save() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) save_mol_to_PNG() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) score_breakdown (moleculeresolver.resolution.CandidateEvidence attribute) (moleculeresolver.resolution.evidence.CandidateEvidence attribute) score_structure_groups() (in module moleculeresolver.resolution) (in module moleculeresolver.resolution.scorer) search() (moleculeresolver.SqliteMoleculeCache.SqliteMoleculeCache method) SearchStrategy (in module moleculeresolver.moleculeresolver) select_best_scored_structure() (in module moleculeresolver.resolution) (in module moleculeresolver.resolution.selector) selected_smiles (moleculeresolver.resolution.evidence.ResolutionResult attribute) (moleculeresolver.resolution.ResolutionResult attribute) selection_reason (moleculeresolver.resolution.evidence.ResolutionResult attribute) (moleculeresolver.resolution.ResolutionResult attribute) service (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) service_agreement_count (moleculeresolver.resolution.CandidateEvidence attribute) (moleculeresolver.resolution.evidence.CandidateEvidence attribute) service_names (moleculeresolver.resolution.CandidateEvidence attribute) (moleculeresolver.resolution.evidence.CandidateEvidence attribute) ServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.base) ServiceAdapterRegistry (class in moleculeresolver.services) (class in moleculeresolver.services.registry) ServiceSearchResult (class in moleculeresolver.services) (class in moleculeresolver.services.base) show_mol_and_pause() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) SMILES (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) smiles (moleculeresolver.resolution.CandidateEvidence attribute) (moleculeresolver.resolution.evidence.CandidateEvidence attribute) (moleculeresolver.resolution.models.StructureGroupCandidate attribute) (moleculeresolver.resolution.models.WeightedStructureScore attribute) (moleculeresolver.resolution.StructureGroupCandidate attribute) (moleculeresolver.resolution.WeightedStructureScore attribute)

smiles_length_bonus (moleculeresolver.resolution.models.WeightedStructureScore property) (moleculeresolver.resolution.WeightedStructureScore property) SMILES_to_InChI() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) SqliteMoleculeCache (class in moleculeresolver.SqliteMoleculeCache) SRSServiceAdapter (class in moleculeresolver.services) (class in moleculeresolver.services.other_adapters) ssl_context (moleculeresolver.moleculeresolver.CustomHttpAdapter attribute) standardize_mol() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) standardize_SMILES() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method) stereo_signal_count (moleculeresolver.resolution.models.StructureGroupCandidate attribute) (moleculeresolver.resolution.StructureGroupCandidate attribute) stereo_specificity_bonus (moleculeresolver.resolution.models.WeightedStructureScore attribute) (moleculeresolver.resolution.WeightedStructureScore attribute) StructureGroupCandidate (class in moleculeresolver.resolution) (class in moleculeresolver.resolution.models) 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) supports_opsin_name_match (moleculeresolver.resolution.models.StructureGroupCandidate attribute) (moleculeresolver.resolution.StructureGroupCandidate attribute) synonym_overlap_count (moleculeresolver.resolution.CandidateEvidence attribute) (moleculeresolver.resolution.evidence.CandidateEvidence attribute) synonyms (moleculeresolver.Molecule attribute) (moleculeresolver.molecule.Molecule attribute) (moleculeresolver.services.base.ServiceSearchResult attribute) (moleculeresolver.services.ServiceSearchResult 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) total_score (moleculeresolver.resolution.CandidateEvidence attribute) (moleculeresolver.resolution.evidence.CandidateEvidence attribute) (moleculeresolver.resolution.models.WeightedStructureScore attribute) (moleculeresolver.resolution.WeightedStructureScore attribute) try_disconnect_more_metals() (moleculeresolver.MoleculeResolver method) (moleculeresolver.moleculeresolver.MoleculeResolver method)

W

WeightedStructureScore (class in moleculeresolver.resolution) (class in moleculeresolver.resolution.models)