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CompTox Chemical Dashboard
chemi_alerts() experimental
Alerts
chemi_alerts_alerts() experimental
Alerts Alerts
chemi_alerts_groups() experimental
Alerts Groups
chemi_alerts_groups_bulk() experimental
Alerts Groups
chemi_alerts_groups_by_id() experimental
Alerts Groups
chemi_alerts_operations() experimental
Alerts Operations
chemi_amnb_nate() experimental
Amnb Nate
chemi_amnb_nate_bulk() experimental
Generate predictions for multiple molecules
chemi_amos() experimental
Retrieves a list of records from the database that contain a searched DTXSID.
chemi_amos_all_similarities() experimental
Given a list of DTXSIDs and a list of mass spectra, return a highest similarity score for each combination of DTXSID and spectrum.
chemi_amos_analytical_qc_batch() experimental
Generates an Excel workbook containing information on all Analytical QC records that contain a given list of DTXSIDs
chemi_amos_analytical_qc_keyset_pagination() experimental
Returns information on a batch of Analytical QC documents using keyset pagination.
chemi_amos_analytical_qc_keyset_pagination_bulk() experimental
Returns filtered Analytical QC records using keyset pagination.
chemi_amos_batch() experimental
Generates an Excel workbook which lists all records in the database that contain a given set of DTXSIDs.
chemi_amos_by_text() experimental
Retrieves a list of records from the ElasticSearch database that contain a searched substring
chemi_amos_count_substances_in_ids() experimental
Counts the number of unique substances seen in a set of records.
chemi_amos_database() experimental
Returns a summary of the records in the database, organized by record types, methodologies, and sources.
chemi_amos_dtxsids() experimental
Returns substance information and record counts for a list of DTXSIDs.
chemi_amos_dtxsids_from_functional_use() experimental
Returns all substances associated with the specified functional use classification.
chemi_amos_entropy_similarity() experimental
Calculates the entropy similarity for two spectra.
chemi_amos_fact_sheet_keyset_pagination() experimental
Returns information on a batch of fact sheets using keyset pagination.
chemi_amos_fact_sheet_keyset_pagination_bulk() experimental
Returns filtered fact sheets using keyset pagination.
chemi_amos_find_dtxsids() experimental
Returns a list of DTXSIDs associated with the specified internal ID, along with additional substance information.
chemi_amos_for_document_ids() experimental
Runs a search for document IDs that pass a list of submitted filters, including document metadata, substance
chemi_amos_formula() experimental
Returns a list of substances that have the given molecular formula.
chemi_amos_functional_class() experimental
Returns a list of DTXSIDs for the given functional use.
chemi_amos_functional_uses_for_dtxsid() experimental
Returns a list of functional use classifications for a substance.
chemi_amos_get_classification_for_dtxsid() experimental
Returns the top four levels of a ClassyFire classification of a given substance.
chemi_amos_get_data_source_info() experimental
Returns a list of major data sources in AMOS with some supplemental information.
chemi_amos_get_fact_sheet_editor_info() experimental
Retrieves metadata from the database about a single fact sheet. This is not necessarily just the metadata that
chemi_amos_get_info_by_id() experimental
Returns general information about a record by ID.
chemi_amos_get_ir_spectrum() experimental
Returns an IR spectrum by database ID.
chemi_amos_get_mass_spectrum() experimental
Retrieves a mass spectrum by its ID in AMOS's database with supporting information.
chemi_amos_get_method_editor_info() experimental
Retrieves metadata from the database about a single method. This is not necessarily just the metadata that appears
chemi_amos_get_ms_ready_methods() experimental
Retrieves a list of methods that contain the MS-Ready forms of a given substance but not the substance itself.
chemi_amos_get_nmr_spectrum() experimental
Endpoint for retrieving a specified NMR spectrum from the database.
chemi_amos_get_nmr_spectrum_editor_info() experimental
Retrieves metadata from the database about a single NMR spectrum. It is currently intended only to retrieve
chemi_amos_get_pdf() experimental
Retrieves a PDF from the database by the internal ID and type of record.
chemi_amos_get_product_declaration_editor_info() experimental
Retrieves metadata from the database about a single product declaration. This is not necessarily just the metadata
chemi_amos_get_safety_data_sheet_editor_info() experimental
Retrieves metadata from the database about a single safety data sheet. This is not necessarily just the metadata
chemi_amos_get_similar_structures() experimental
Returns lists of documents, each of which contain at least one substance of sufficient similarity to the searched
chemi_amos_get_substances_for_term() experimental
Returns substance(s) that match a search term. Since some substance names can have slashes in them, is used
chemi_amos_inchikey_first_block() experimental
Returns a list of substances found by InChIKey.
chemi_amos_list_fact_sheet_types() experimental
Returns a list of all unique fact sheet types, coming from the document_type field of the fact sheet table.
chemi_amos_list_functional_classes() experimental
Returns a list of all functional use classes that are assigned to at least one substance.
chemi_amos_list_sources_by_record_type() experimental
Returns a list of all unique source names in the database for a specific record type.
chemi_amos_mass_range() experimental
Returns a list of substances whose monoisotopic mass falls within the specified range.
chemi_amos_mass_spectra_for_substances() experimental
Given a list of DTXSIDs, return all mass spectra for those substances.
chemi_amos_mass_spectrum_similarity() experimental
Takes a mass range, methodology, and mass spectrum, and returns all spectra that match the mass and methodology, with entropy similarities between the database spectra and the user-supplied one.
chemi_amos_max_similarity() experimental
Given a list of DTXSIDs and a list of mass spectra, return the highest similarity score for each combination of
chemi_amos_method_keyset_pagination() experimental
Returns information on a batch of methods using keyset pagination.
chemi_amos_method_keyset_pagination_bulk() experimental
Returns filtered methods using keyset pagination.
chemi_amos_method_with_spectra() experimental
Returns information about a method with linked spectra, given an ID for either a spectrum or a method.
chemi_amos_next_level_classification() experimental
Returns a list of categories for the specified level of ClassyFire classification, given the higher levels of classification.
chemi_amos_product_declaration_keyset_pagination() experimental
Returns information on a batch of product declarations using keyset pagination.
chemi_amos_product_declaration_keyset_pagination_bulk() experimental
Returns filtered product declarations using keyset pagination.
chemi_amos_record_counts() experimental
Returns a dictionary containing the counts of record types that are present in the database for each supplied DTXSID.
chemi_amos_record_id() experimental
Searches for a record in the database by ID.
chemi_amos_record_ids_for_substance() experimental
Returns a list of record IDs that are associated with the given DTXSID. This is intended to help when filtering
chemi_amos_record_type_count() experimental
Returns the number of records of the given type.
chemi_amos_release_notes() experimental
Returns a list of release notes for AMOS.
chemi_amos_retrieve_fact_sheets() experimental
Returns information on a batch of fact sheets specified by internal ID.
chemi_amos_retrieve_product_declarations() experimental
Returns information on a batch of product declarations specified by internal ID.
chemi_amos_retrieve_safety_data_sheets() experimental
Returns information on a batch of safety data sheets specified by internal ID.
chemi_amos_safety_data_sheet_keyset_pagination() experimental
Returns information on a batch of safety data sheets using keyset pagination.
chemi_amos_safety_data_sheet_keyset_pagination_bulk() experimental
Returns filtered safety data sheets using keyset pagination.
chemi_amos_spectral_entropy() experimental
Calculates the spectral entropy for a single spectrum.
chemi_amos_spectrum_count_for_methodology() experimental
Returns the number of spectra that have a specified methodology.
chemi_amos_substances_for_classification() experimental
Returns a list of substances in the database which match the specified top four levels of a ClassyFire classification.
chemi_amos_substances_for_ids() experimental
Returns an Excel file containing a deduplicated list of substances that appear in a given set of database record IDs.
chemi_amos_substring() experimental
Returns information on substances where the specified substring is in or equal to a name.
chemi_arn_cats() experimental
Generate an ARN category for one molecule
chemi_arn_cats_bulk() experimental
Generate groups for multiple molecules
chemi_chet_chemicals_alias() experimental
Fetch aliases for a chemical
chemi_chet_chemicals_chemset() experimental
List chemicals by library
chemi_chet_chemicals_counts() experimental
Chemical counts by library
chemi_chet_chemicals_database() experimental
Search chemicals
chemi_chet_chemicals_database_old() experimental
List all chemicals (legacy)
chemi_chet_chemicals_database_stats() experimental
Chemical stats and library names
chemi_chet_chemicals_image() experimental
Render a chemical structure image
chemi_chet_chemicals_maps() experimental
Map list for a chemical
chemi_chet_chemicals_singlechemical() experimental
Fetch a single chemical
chemi_chet_chemicals_suggest() experimental
Suggest CheT chemicals for look-ahead search
chemi_chet_chemicals_verify() experimental
Verify a DTXSID against DSSTOX
chemi_chet_reaction() experimental
Search reactions and chemicals
chemi_chet_reaction_batchsearch() experimental
Batch search reactions and chemicals
chemi_chet_reaction_database() experimental
Search reactions
chemi_chet_reaction_database_old() experimental
List all reactions (legacy)
chemi_chet_reaction_database_old_by_pagenum_and_searchterm() experimental
Search reactions (legacy)
chemi_chet_reaction_database_stats() experimental
Reaction stats and filters
chemi_chet_reaction_dbcounts() experimental
Count chemicals and reactions
chemi_chet_reaction_details() experimental
List details for a library
chemi_chet_reaction_libraries() experimental
List reaction libraries
chemi_chet_reaction_mapid() experimental
List reactions for a map
chemi_chet_reaction_mappositions() experimental
Fetch stored reaction-map node positions
chemi_chet_reaction_maps() experimental
List maps
chemi_chet_reaction_react_maps() experimental
List maps for a reaction
chemi_chet_reaction_reactionmap() experimental
Build reaction map
chemi_chet_reaction_searchcounts() experimental
Count search results
chemi_chet_reaction_singlereaction() experimental
Fetch a single reaction
chemi_chet_reaction_table() experimental
Fetch reaction detail table
chemi_classyfire()
Get Classyfire classification for DTXSID
chemi_descriptors() experimental
Descriptors
chemi_descriptors_bulk() experimental
Descriptors
chemi_functional_use()
Fetch Chemical Functional Use Information
chemi_hazard() experimental
Hazard
chemi_hazard_bulk() experimental
Hazard
chemi_mordred() experimental
Generate descriptors for one molecule
chemi_mordred_bulk() experimental
Generate descriptors for multiple molecules
chemi_ncc_cats() experimental
Generate NCC categories for one molecule
chemi_ncc_cats_bulk() experimental
Generate NCC categories for multiple molecules
chemi_opera() experimental
Opera
chemi_opera_bulk() experimental
Generate predictions for multiple molecules
chemi_opera_report() experimental
Generate a standalone OPERA calculation report
chemi_padel() experimental
Padel
chemi_padel_bulk() experimental
Padel
chemi_pfas_atlas() experimental
Generate PFAS Atlas categories for one molecule
chemi_pfas_atlas_bulk() experimental
Generate PFAS Atlas categories for multiple molecules
chemi_pfas_cats() experimental
Generate PFAS categories for one molecule
chemi_pfas_cats_bulk() experimental
Generate PFAS categories for multiple molecules
chemi_predict()
Predict properties of chemical compounds using an external API.
chemi_predictor_models_predict() experimental
Predictor Models Predict
chemi_predictor_models_predict_bulk() experimental
Generate predictions for multiple molecules
chemi_rdkit() experimental
Generate descriptors for one molecule
chemi_rdkit_bulk() experimental
Generate descriptors for multiple molecules
chemi_resolver_ccte_list() experimental
Resolver Ccte List
chemi_resolver_ccte_lists() experimental
Resolver Ccte Lists
chemi_resolver_classyfire() experimental
Resolver Classyfire
chemi_resolver_getallannotations() experimental
Resolver Getallannotations
chemi_resolver_getannotation() experimental
Resolver Getannotation
chemi_resolver_getannotationslist() experimental
Resolver Getannotationslist
chemi_resolver_getdatasources() experimental
Resolver Getdatasources
chemi_resolver_getpubchemlist() experimental
Resolver Getpubchemlist
chemi_resolver_getsimilaritylist() experimental
Resolver Getsimilaritylist
chemi_resolver_getsimilaritymap() experimental
Resolver Getsimilaritymap
chemi_resolver_getsubstance() experimental
Resolver Getsubstance
chemi_resolver_ghs_classes() experimental
Resolver Ghs Classes
chemi_resolver_ghs_hcodes() experimental
Resolver Ghs Hcodes
chemi_resolver_ghs_list() experimental
Resolver Ghs List
chemi_resolver_ghs_list_count() experimental
Resolver Ghs List Count
chemi_resolver_ghs_pcodes() experimental
Resolver Ghs Pcodes
chemi_resolver_hcodes() experimental
Resolver Hcodes
chemi_resolver_links() experimental
Resolver Links
chemi_resolver_lookup() stable
Resolver Lookup
chemi_resolver_lookupCASRN() experimental
Resolver lookupCASRN
chemi_resolver_lookup_bulk() stable
Resolver Lookup (Bulk)
chemi_resolver_mesh() experimental
Resolver Mesh
chemi_resolver_orderBySimilarity() experimental
Resolver orderBySimilarity
chemi_resolver_pubchem_section() experimental
Resolver Pubchem Section
chemi_resolver_pubchem_section_bulk() experimental
Resolver Pubchem Section
chemi_resolver_resolve() experimental
Resolver Resolve
chemi_resolver_safety_flags() experimental
Resolver Safety Flags
chemi_resolver_safety_flags_bulk() experimental
Resolver Safety Flags
chemi_safety_rqcodes() stable
Safety Rqcodes
chemi_safety_section()
Retrieve a specific safety section for a chemical compound from a remote API.
chemi_schema()
Download API schemas
chemi_search() maturing
Cheminformatics Search
chemi_search_exact() experimental
Search Exact
chemi_search_gethazard() experimental
Search Gethazard
chemi_search_similar() experimental
Search Similar
chemi_search_substructure() experimental
Search Substructure
chemi_server()
Set the Cheminformatics endpoint
chemi_services_cim_component_info() experimental
Services Cim Component Info
chemi_services_collated_report() experimental
Services Collated Report
chemi_services_convert() experimental
Services Convert
chemi_services_layout() experimental
Services Layout
chemi_services_release_notes() experimental
Services Release Notes
chemi_services_smirks2rxn() experimental
Services Smirks2rxn
chemi_stdizer() experimental
Stdizer
chemi_stdizer_bulk() experimental
Stdizer
chemi_stdizer_chemicals() experimental
Stdizer Chemicals
chemi_stdizer_groups() experimental
Stdizer Groups
chemi_stdizer_groups_bulk() experimental
Stdizer Groups
chemi_stdizer_groups_by_id() experimental
Stdizer Groups
chemi_stdizer_groups_recursive() experimental
Stdizer Groups Recursive
chemi_stdizer_operations() experimental
Stdizer Operations
chemi_stdizer_records() experimental
Stdizer Records
chemi_stdizer_workflows() experimental
Stdizer Workflows
chemi_toxprint()
ToxPrint Chemotyper
chemi_toxprints() experimental
Toxprints
chemi_toxprints_assays() experimental
Toxprints Assays
chemi_toxprints_assays_bulk() experimental
Toxprints Assays
chemi_toxprints_assays_by_name() experimental
Toxprints Assays
chemi_toxprints_assays_check() experimental
Toxprints Assays Check
chemi_toxprints_bulk() experimental
Toxprints
chemi_toxprints_calculate() experimental
Toxprints Calculate
chemi_toxprints_calculate_bulk() experimental
Toxprints Calculate
chemi_toxprints_chemicals_categories() experimental
Toxprints Chemicals Categories
chemi_toxprints_enrichments() experimental
Toxprints Enrichments
chemi_toxprints_global_assays() experimental
Toxprints Global Assays
chemi_toxprints_global_toxprints() experimental
Toxprints Global Toxprints
chemi_toxprints_toxprints() experimental
Toxprints Toxprints
chemi_toxprints_toxprints_categories() experimental
Toxprints Toxprints Categories
chemi_webtest() experimental
Webtest
chemi_webtest_bulk() experimental
Webtest
chemi_webtest_predict() experimental
Webtest Predict
chemi_webtest_predict_bulk() experimental
Webtest Predict
ComptoxR_package_sitrep()
Package Situation Report (Diagnostics)
as_cas()
Coerces and validates a string to a standard CASRN format
batch_limit()
Set batch limit for POST requests
chemi_alerts() experimental
Alerts
chemi_alerts_alerts() experimental
Alerts Alerts
chemi_alerts_groups() experimental
Alerts Groups
chemi_alerts_groups_bulk() experimental
Alerts Groups
chemi_alerts_groups_by_id() experimental
Alerts Groups
chemi_alerts_operations() experimental
Alerts Operations
chemi_amnb_nate() experimental
Amnb Nate
chemi_amnb_nate_bulk() experimental
Generate predictions for multiple molecules
chemi_amos() experimental
Retrieves a list of records from the database that contain a searched DTXSID.
chemi_amos_all_similarities() experimental
Given a list of DTXSIDs and a list of mass spectra, return a highest similarity score for each combination of DTXSID and spectrum.
chemi_amos_analytical_qc_batch() experimental
Generates an Excel workbook containing information on all Analytical QC records that contain a given list of DTXSIDs
chemi_amos_analytical_qc_keyset_pagination() experimental
Returns information on a batch of Analytical QC documents using keyset pagination.
chemi_amos_analytical_qc_keyset_pagination_bulk() experimental
Returns filtered Analytical QC records using keyset pagination.
chemi_amos_batch() experimental
Generates an Excel workbook which lists all records in the database that contain a given set of DTXSIDs.
chemi_amos_by_text() experimental
Retrieves a list of records from the ElasticSearch database that contain a searched substring
chemi_amos_count_substances_in_ids() experimental
Counts the number of unique substances seen in a set of records.
chemi_amos_database() experimental
Returns a summary of the records in the database, organized by record types, methodologies, and sources.
chemi_amos_dtxsids() experimental
Returns substance information and record counts for a list of DTXSIDs.
chemi_amos_dtxsids_from_functional_use() experimental
Returns all substances associated with the specified functional use classification.
chemi_amos_entropy_similarity() experimental
Calculates the entropy similarity for two spectra.
chemi_amos_fact_sheet_keyset_pagination() experimental
Returns information on a batch of fact sheets using keyset pagination.
chemi_amos_fact_sheet_keyset_pagination_bulk() experimental
Returns filtered fact sheets using keyset pagination.
chemi_amos_find_dtxsids() experimental
Returns a list of DTXSIDs associated with the specified internal ID, along with additional substance information.
chemi_amos_for_document_ids() experimental
Runs a search for document IDs that pass a list of submitted filters, including document metadata, substance
chemi_amos_formula() experimental
Returns a list of substances that have the given molecular formula.
chemi_amos_functional_class() experimental
Returns a list of DTXSIDs for the given functional use.
chemi_amos_functional_uses_for_dtxsid() experimental
Returns a list of functional use classifications for a substance.
chemi_amos_get_classification_for_dtxsid() experimental
Returns the top four levels of a ClassyFire classification of a given substance.
chemi_amos_get_data_source_info() experimental
Returns a list of major data sources in AMOS with some supplemental information.
chemi_amos_get_fact_sheet_editor_info() experimental
Retrieves metadata from the database about a single fact sheet. This is not necessarily just the metadata that
chemi_amos_get_info_by_id() experimental
Returns general information about a record by ID.
chemi_amos_get_ir_spectrum() experimental
Returns an IR spectrum by database ID.
chemi_amos_get_mass_spectrum() experimental
Retrieves a mass spectrum by its ID in AMOS's database with supporting information.
chemi_amos_get_method_editor_info() experimental
Retrieves metadata from the database about a single method. This is not necessarily just the metadata that appears
chemi_amos_get_ms_ready_methods() experimental
Retrieves a list of methods that contain the MS-Ready forms of a given substance but not the substance itself.
chemi_amos_get_nmr_spectrum() experimental
Endpoint for retrieving a specified NMR spectrum from the database.
chemi_amos_get_nmr_spectrum_editor_info() experimental
Retrieves metadata from the database about a single NMR spectrum. It is currently intended only to retrieve
chemi_amos_get_pdf() experimental
Retrieves a PDF from the database by the internal ID and type of record.
chemi_amos_get_product_declaration_editor_info() experimental
Retrieves metadata from the database about a single product declaration. This is not necessarily just the metadata
chemi_amos_get_safety_data_sheet_editor_info() experimental
Retrieves metadata from the database about a single safety data sheet. This is not necessarily just the metadata
chemi_amos_get_similar_structures() experimental
Returns lists of documents, each of which contain at least one substance of sufficient similarity to the searched
chemi_amos_get_substances_for_term() experimental
Returns substance(s) that match a search term. Since some substance names can have slashes in them, is used
chemi_amos_inchikey_first_block() experimental
Returns a list of substances found by InChIKey.
chemi_amos_list_fact_sheet_types() experimental
Returns a list of all unique fact sheet types, coming from the document_type field of the fact sheet table.
chemi_amos_list_functional_classes() experimental
Returns a list of all functional use classes that are assigned to at least one substance.
chemi_amos_list_sources_by_record_type() experimental
Returns a list of all unique source names in the database for a specific record type.
chemi_amos_mass_range() experimental
Returns a list of substances whose monoisotopic mass falls within the specified range.
chemi_amos_mass_spectra_for_substances() experimental
Given a list of DTXSIDs, return all mass spectra for those substances.
chemi_amos_mass_spectrum_similarity() experimental
Takes a mass range, methodology, and mass spectrum, and returns all spectra that match the mass and methodology, with entropy similarities between the database spectra and the user-supplied one.
chemi_amos_max_similarity() experimental
Given a list of DTXSIDs and a list of mass spectra, return the highest similarity score for each combination of
chemi_amos_method_keyset_pagination() experimental
Returns information on a batch of methods using keyset pagination.
chemi_amos_method_keyset_pagination_bulk() experimental
Returns filtered methods using keyset pagination.
chemi_amos_method_with_spectra() experimental
Returns information about a method with linked spectra, given an ID for either a spectrum or a method.
chemi_amos_next_level_classification() experimental
Returns a list of categories for the specified level of ClassyFire classification, given the higher levels of classification.
chemi_amos_product_declaration_keyset_pagination() experimental
Returns information on a batch of product declarations using keyset pagination.
chemi_amos_product_declaration_keyset_pagination_bulk() experimental
Returns filtered product declarations using keyset pagination.
chemi_amos_record_counts() experimental
Returns a dictionary containing the counts of record types that are present in the database for each supplied DTXSID.
chemi_amos_record_id() experimental
Searches for a record in the database by ID.
chemi_amos_record_ids_for_substance() experimental
Returns a list of record IDs that are associated with the given DTXSID. This is intended to help when filtering
chemi_amos_record_type_count() experimental
Returns the number of records of the given type.
chemi_amos_release_notes() experimental
Returns a list of release notes for AMOS.
chemi_amos_retrieve_fact_sheets() experimental
Returns information on a batch of fact sheets specified by internal ID.
chemi_amos_retrieve_product_declarations() experimental
Returns information on a batch of product declarations specified by internal ID.
chemi_amos_retrieve_safety_data_sheets() experimental
Returns information on a batch of safety data sheets specified by internal ID.
chemi_amos_safety_data_sheet_keyset_pagination() experimental
Returns information on a batch of safety data sheets using keyset pagination.
chemi_amos_safety_data_sheet_keyset_pagination_bulk() experimental
Returns filtered safety data sheets using keyset pagination.
chemi_amos_spectral_entropy() experimental
Calculates the spectral entropy for a single spectrum.
chemi_amos_spectrum_count_for_methodology() experimental
Returns the number of spectra that have a specified methodology.
chemi_amos_substances_for_classification() experimental
Returns a list of substances in the database which match the specified top four levels of a ClassyFire classification.
chemi_amos_substances_for_ids() experimental
Returns an Excel file containing a deduplicated list of substances that appear in a given set of database record IDs.
chemi_amos_substring() experimental
Returns information on substances where the specified substring is in or equal to a name.
chemi_arn_cats() experimental
Generate an ARN category for one molecule
chemi_arn_cats_bulk() experimental
Generate groups for multiple molecules
chemi_chet_chemicals_alias() experimental
Fetch aliases for a chemical
chemi_chet_chemicals_chemset() experimental
List chemicals by library
chemi_chet_chemicals_counts() experimental
Chemical counts by library
chemi_chet_chemicals_database() experimental
Search chemicals
chemi_chet_chemicals_database_old() experimental
List all chemicals (legacy)
chemi_chet_chemicals_database_stats() experimental
Chemical stats and library names
chemi_chet_chemicals_image() experimental
Render a chemical structure image
chemi_chet_chemicals_maps() experimental
Map list for a chemical
chemi_chet_chemicals_singlechemical() experimental
Fetch a single chemical
chemi_chet_chemicals_suggest() experimental
Suggest CheT chemicals for look-ahead search
chemi_chet_chemicals_verify() experimental
Verify a DTXSID against DSSTOX
chemi_chet_reaction() experimental
Search reactions and chemicals
chemi_chet_reaction_batchsearch() experimental
Batch search reactions and chemicals
chemi_chet_reaction_database() experimental
Search reactions
chemi_chet_reaction_database_old() experimental
List all reactions (legacy)
chemi_chet_reaction_database_old_by_pagenum_and_searchterm() experimental
Search reactions (legacy)
chemi_chet_reaction_database_stats() experimental
Reaction stats and filters
chemi_chet_reaction_dbcounts() experimental
Count chemicals and reactions
chemi_chet_reaction_details() experimental
List details for a library
chemi_chet_reaction_libraries() experimental
List reaction libraries
chemi_chet_reaction_mapid() experimental
List reactions for a map
chemi_chet_reaction_mappositions() experimental
Fetch stored reaction-map node positions
chemi_chet_reaction_maps() experimental
List maps
chemi_chet_reaction_react_maps() experimental
List maps for a reaction
chemi_chet_reaction_reactionmap() experimental
Build reaction map
chemi_chet_reaction_searchcounts() experimental
Count search results
chemi_chet_reaction_singlereaction() experimental
Fetch a single reaction
chemi_chet_reaction_table() experimental
Fetch reaction detail table
chemi_classyfire()
Get Classyfire classification for DTXSID
chemi_descriptors() experimental
Descriptors
chemi_descriptors_bulk() experimental
Descriptors
chemi_functional_use()
Fetch Chemical Functional Use Information
chemi_hazard() experimental
Hazard
chemi_hazard_bulk() experimental
Hazard
chemi_mordred() experimental
Generate descriptors for one molecule
chemi_mordred_bulk() experimental
Generate descriptors for multiple molecules
chemi_ncc_cats() experimental
Generate NCC categories for one molecule
chemi_ncc_cats_bulk() experimental
Generate NCC categories for multiple molecules
chemi_opera() experimental
Opera
chemi_opera_bulk() experimental
Generate predictions for multiple molecules
chemi_opera_report() experimental
Generate a standalone OPERA calculation report
chemi_padel() experimental
Padel
chemi_padel_bulk() experimental
Padel
chemi_pfas_atlas() experimental
Generate PFAS Atlas categories for one molecule
chemi_pfas_atlas_bulk() experimental
Generate PFAS Atlas categories for multiple molecules
chemi_pfas_cats() experimental
Generate PFAS categories for one molecule
chemi_pfas_cats_bulk() experimental
Generate PFAS categories for multiple molecules
chemi_predict()
Predict properties of chemical compounds using an external API.
chemi_predictor_models_predict() experimental
Predictor Models Predict
chemi_predictor_models_predict_bulk() experimental
Generate predictions for multiple molecules
chemi_rdkit() experimental
Generate descriptors for one molecule
chemi_rdkit_bulk() experimental
Generate descriptors for multiple molecules
chemi_resolver_ccte_list() experimental
Resolver Ccte List
chemi_resolver_ccte_lists() experimental
Resolver Ccte Lists
chemi_resolver_classyfire() experimental
Resolver Classyfire
chemi_resolver_getallannotations() experimental
Resolver Getallannotations
chemi_resolver_getannotation() experimental
Resolver Getannotation
chemi_resolver_getannotationslist() experimental
Resolver Getannotationslist
chemi_resolver_getdatasources() experimental
Resolver Getdatasources
chemi_resolver_getpubchemlist() experimental
Resolver Getpubchemlist
chemi_resolver_getsimilaritylist() experimental
Resolver Getsimilaritylist
chemi_resolver_getsimilaritymap() experimental
Resolver Getsimilaritymap
chemi_resolver_getsubstance() experimental
Resolver Getsubstance
chemi_resolver_ghs_classes() experimental
Resolver Ghs Classes
chemi_resolver_ghs_hcodes() experimental
Resolver Ghs Hcodes
chemi_resolver_ghs_list() experimental
Resolver Ghs List
chemi_resolver_ghs_list_count() experimental
Resolver Ghs List Count
chemi_resolver_ghs_pcodes() experimental
Resolver Ghs Pcodes
chemi_resolver_hcodes() experimental
Resolver Hcodes
chemi_resolver_links() experimental
Resolver Links
chemi_resolver_lookup() stable
Resolver Lookup
chemi_resolver_lookupCASRN() experimental
Resolver lookupCASRN
chemi_resolver_lookup_bulk() stable
Resolver Lookup (Bulk)
chemi_resolver_mesh() experimental
Resolver Mesh
chemi_resolver_orderBySimilarity() experimental
Resolver orderBySimilarity
chemi_resolver_pubchem_section() experimental
Resolver Pubchem Section
chemi_resolver_pubchem_section_bulk() experimental
Resolver Pubchem Section
chemi_resolver_resolve() experimental
Resolver Resolve
chemi_resolver_safety_flags() experimental
Resolver Safety Flags
chemi_resolver_safety_flags_bulk() experimental
Resolver Safety Flags
chemi_safety_rqcodes() stable
Safety Rqcodes
chemi_safety_section()
Retrieve a specific safety section for a chemical compound from a remote API.
chemi_schema()
Download API schemas
chemi_search() maturing
Cheminformatics Search
chemi_search_exact() experimental
Search Exact
chemi_search_gethazard() experimental
Search Gethazard
chemi_search_similar() experimental
Search Similar
chemi_search_substructure() experimental
Search Substructure
chemi_server()
Set the Cheminformatics endpoint
chemi_services_cim_component_info() experimental
Services Cim Component Info
chemi_services_collated_report() experimental
Services Collated Report
chemi_services_convert() experimental
Services Convert
chemi_services_layout() experimental
Services Layout
chemi_services_release_notes() experimental
Services Release Notes
chemi_services_smirks2rxn() experimental
Services Smirks2rxn
chemi_stdizer() experimental
Stdizer
chemi_stdizer_bulk() experimental
Stdizer
chemi_stdizer_chemicals() experimental
Stdizer Chemicals
chemi_stdizer_groups() experimental
Stdizer Groups
chemi_stdizer_groups_bulk() experimental
Stdizer Groups
chemi_stdizer_groups_by_id() experimental
Stdizer Groups
chemi_stdizer_groups_recursive() experimental
Stdizer Groups Recursive
chemi_stdizer_operations() experimental
Stdizer Operations
chemi_stdizer_records() experimental
Stdizer Records
chemi_stdizer_workflows() experimental
Stdizer Workflows
chemi_toxprint()
ToxPrint Chemotyper
chemi_toxprints() experimental
Toxprints
chemi_toxprints_assays() experimental
Toxprints Assays
chemi_toxprints_assays_bulk() experimental
Toxprints Assays
chemi_toxprints_assays_by_name() experimental
Toxprints Assays
chemi_toxprints_assays_check() experimental
Toxprints Assays Check
chemi_toxprints_bulk() experimental
Toxprints
chemi_toxprints_calculate() experimental
Toxprints Calculate
chemi_toxprints_calculate_bulk() experimental
Toxprints Calculate
chemi_toxprints_chemicals_categories() experimental
Toxprints Chemicals Categories
chemi_toxprints_enrichments() experimental
Toxprints Enrichments
chemi_toxprints_global_assays() experimental
Toxprints Global Assays
chemi_toxprints_global_toxprints() experimental
Toxprints Global Toxprints
chemi_toxprints_toxprints() experimental
Toxprints Toxprints
chemi_toxprints_toxprints_categories() experimental
Toxprints Toxprints Categories
chemi_webtest() experimental
Webtest
chemi_webtest_bulk() experimental
Webtest
chemi_webtest_predict() experimental
Webtest Predict
chemi_webtest_predict_bulk() experimental
Webtest Predict
cheminformatics_hazard_pal
Cheminformatics hazard comparison palette
ct_api_key()
Retrieve the CTX API key from the environment
ct_bioactivity_analyticalqc_search() stable
Get analytical QC data by DTXSID
ct_bioactivity_aop_search_by_entrez_gene_id() stable
Get AOP data by Entrez Gene ID
ct_bioactivity_aop_search_by_event_number() stable
Get AOP data by Key Event
ct_bioactivity_aop_search_by_toxcast_aeid() stable
Get AOP data by ToxCast AEID
ct_bioactivity_assay() stable
Get all assay annotations
ct_bioactivity_assay_chemicals_search_by_aeid() stable
Get DTXSID list by AEID
ct_bioactivity_assay_count() stable
Get total assay count
ct_bioactivity_assay_search_by_aeid() stable
Get assay annotations by AEID
ct_bioactivity_assay_search_by_aeid_bulk() stable
Get assay annotations for a batch of AEIDs
ct_bioactivity_assay_search_by_endpoint() stable
Get AEID by assay component endpoint name
ct_bioactivity_assay_search_by_gene() stable
Get assay summary by gene symbol
ct_bioactivity_assay_single_conc_search_by_aeid() stable
Get single conc data by AEID
ct_bioactivity_data_aed_search() stable
Get AED data by DTXSID
ct_bioactivity_data_aed_search_bulk() stable
Get AED data for a batch of DTXSIDs
ct_bioactivity_data_search_bulk() stable
Get bioactivity data for a batch of DTXSIDs
ct_bioactivity_data_search_by_aeid() stable
Get data by AEID
ct_bioactivity_data_search_by_aeid_bulk() stable
Get data for a batch of AEIDs
ct_bioactivity_data_search_by_dtxsid() stable
Get data by DTXSID
ct_bioactivity_data_search_by_m4id() stable
Get data by M4ID
ct_bioactivity_data_search_by_m4id_bulk() stable
Get data for a batch of M4IDs
ct_bioactivity_data_search_by_spid() stable
Get data by SPID
ct_bioactivity_data_search_by_spid_bulk() stable
Get data for a batch of SPIDs
ct_bioactivity_data_search_by_tissue() stable
Get summary data by DTXSID and assay tissue origin
ct_bioactivity_data_summary_search_by_aeid() stable
Get summary data by AEID
ct_bioactivity_data_summary_search_by_dtxsid() stable
Get summary data by DTXSID
ct_bioactivity_models_search() stable
Get predictions by DTXSID and model
ct_bioactivity_models_search_by_dtxsid() stable
Get predictions by DTXSID
ct_bioactivity_search_contain() stable
Search by substring value
ct_bioactivity_search_equal() stable
Search by exact value
ct_bioactivity_search_start_with() stable
Search by starting value
ct_chemical_count_by_exact_formula() experimental
Get chemical count by exact formula
ct_chemical_count_by_msready_formula() experimental
Get chemical count by MS-ready formula
ct_chemical_detail_search() stable
Get data by DTXSID
ct_chemical_detail_search_bulk() stable
Get data for a batch of DTXSIDs
ct_chemical_detail_search_by_dtxcid() stable
Get data by DTXCID
ct_chemical_detail_search_by_dtxcid_bulk() stable
Get data for a batch of DTXCIDs
ct_chemical_detail_search_by_smiles() stable
Get data by SMILES
ct_chemical_extra_data_search() experimental
Get data by DTXSID
ct_chemical_extra_data_search_bulk() experimental
Get data for a batch of DTXSIDs
ct_chemical_fate_experimental_search() stable
Get experimental fate summary by DTXSID and property
ct_chemical_fate_predicted_search() stable
Get predicted fate summary by DTXSID and property
ct_chemical_fate_search_bulk() stable
Get fate data for a batch of DTXSIDs
ct_chemical_fate_search_by_dtxsid() stable
Get fate data by DTXSID
ct_chemical_fate_summary_search() stable
Get fate summary by DTXSID and property
ct_chemical_fate_summary_search_by_dtxsid() stable
Get fate summary by DTXSID
ct_chemical_file_image_search() experimental
Get structure image by DTXSID
ct_chemical_file_image_search_by_dtxcid() experimental
Get structure image by DTXCID
ct_chemical_file_image_search_by_gsid() experimental
Get structure image by GSID
ct_chemical_file_mol_search() experimental
Get mol file by DTXSID
ct_chemical_file_mol_search_by_dtxcid() experimental
Get mol file by DTXCID
ct_chemical_list_all() stable
Get all lists
ct_chemical_list_chemicals_search_by_listname() stable
Get DTXSIDs by list
ct_chemical_list_chemicals_search_contain() stable
Get DTXSIDs for list and containing substring in chemical name
ct_chemical_list_chemicals_search_equal() stable
Get DTXSIDs for list and containing exact string in chemical name
ct_chemical_list_chemicals_search_start_with() stable
Get DTXSIDs for list and containing starting string in chemical name
ct_chemical_list_search() stable
Get lists containing DTXSID
ct_chemical_list_search_by_name() stable
Get lists by name
ct_chemical_list_search_by_type() stable
Get lists by list type
ct_chemical_list_type() stable
Get all list types
ct_chemical_msready_search_by_dtxcid() experimental
Get MS-ready chemicals by DTXCID
ct_chemical_msready_search_by_dtxcid_bulk() experimental
Get MS-ready chemicals for a batch of DTXCIDs
ct_chemical_msready_search_by_formula() experimental
Get MS-ready chemicals by formula
ct_chemical_msready_search_by_mass() experimental
Get MS-ready chemicals using mass range
ct_chemical_msready_search_by_mass_bulk() experimental
Get MS-ready chemicals for a batch of mass ranges
ct_chemical_property_experimental_name() stable
Get all experimental property options
ct_chemical_property_experimental_search_bulk() stable
Get experimental properties for a batch of DTXSIDs
ct_chemical_property_experimental_search_by_dtxsid() stable
Get experimental properties by DTXSID
ct_chemical_property_experimental_search_by_range() stable
Get experimental properties by property and range
ct_chemical_property_predicted_name() stable
Get all predicted property options
ct_chemical_property_predicted_search_bulk() stable
Get predicted properties for a batch of DTXSIDs
ct_chemical_property_predicted_search_by_dtxsid() stable
Get predicted properties by DTXSID
ct_chemical_property_predicted_search_by_range() stable
Get predicted properties by property and range
ct_chemical_property_summary_experimental_search() stable
Get experimental summary by DTXSID and property
ct_chemical_property_summary_predicted_search() stable
Get predicted property summary by DTXSID and property
ct_chemical_property_summary_search() stable
Get summary by DTXSID and property
ct_chemical_property_summary_search_by_dtxsid() stable
Get summary by DTXSID
ct_chemical_search_by_exact_formula() experimental
Get chemicals by exact formula
ct_chemical_search_by_msready_formula() experimental
Get chemicals by MS-ready formula
ct_chemical_search_by_msready_formula_bulk() experimental
Get chemicals for a batch of MS-ready formulas
ct_chemical_search_contain() experimental
Get chemicals by substring value
ct_chemical_search_equal() stable
Get chemicals by exact value
ct_chemical_search_equal_bulk() stable
Get chemicals for a batch of exact values
ct_chemical_search_start_with() experimental
Get chemicals by starting value
ct_chemical_synonym_search() experimental
Get synonyms by DTXSID
ct_chemical_synonym_search_bulk() experimental
Get synonyms for a batch of DTXSIDs
ct_classify()
Classifies chemical compounds
ct_exposure_ccd_chem_weight_fractions_search() experimental
Get Chemical Weight Fractions data by DTXSID
ct_exposure_ccd_functional_use_search() experimental
Get Reported Functional Use data by DTXSID
ct_exposure_ccd_keywords_search() experimental
Get General Use Keywords data by DTXSID
ct_exposure_ccd_monitoring_data_search() experimental
Get Biomonitoring data by DTXSID with CCD projection
ct_exposure_ccd_production_volume_search() experimental
Get Production Volume data by DTXSID
ct_exposure_ccd_puc_search() experimental
Get Product Use Category data by DTXSID
ct_exposure_functional_use_category() stable
Get functional use categories
ct_exposure_functional_use_probability_search() stable
Get functional use probability by DTXSID
ct_exposure_functional_use_search() stable
Get functional use data by DTXSID
ct_exposure_functional_use_search_bulk() stable
Get functional-use data for a batch of DTXSIDs
ct_exposure_httk_search() experimental
Get httk data by DTXSID
ct_exposure_httk_search_bulk() experimental
Get httk data for a batch of DTXSIDs
ct_exposure_list_presence_search() experimental
Get List Presence data by DTXSID
ct_exposure_list_presence_search_bulk() experimental
Get List Presence data for a batch of DTXSIDs
ct_exposure_list_presence_tags() experimental
Get List Presence Tags
ct_exposure_mmdb_aggregate() experimental
Get Aggregate data by DTXSID
ct_exposure_mmdb_aggregate_by_medium() experimental
Get Aggregate data by Medium
ct_exposure_mmdb_mediums() experimental
Get all Media options
ct_exposure_mmdb_single_sample() experimental
Get Single Sample data by DTXSID
ct_exposure_mmdb_single_sample_by_medium() experimental
Get Single Sample data by Medium
ct_exposure_product_data_puc() experimental
Get all product use categories
ct_exposure_product_data_search() experimental
Get product data by DTXSID
ct_exposure_product_data_search_bulk() experimental
Get product data for a batch of DTXSIDs
ct_exposure_seem_demographic_search() stable
Get SEEM Demographic Exposure Prediction data by DTXSID
ct_exposure_seem_demographic_search_bulk() stable
Get SEEM Demographic Exposure Prediction data for batch of DTXSIDs
ct_exposure_seem_general_search() experimental
Get SEEM General Exposure Prediction data by DTXSID
ct_exposure_seem_general_search_bulk() experimental
Get SEEM General Exposure Prediction data for a batch of DTXSIDs
ct_hazard_adme_ivive_search() stable
Get ADME data for IVIVE by DTXSID with CCD projection
ct_hazard_cancer_search() stable
Get data by DTXSID
ct_hazard_cancer_search_bulk() stable
Get data for a batch of DTXSIDs
ct_hazard_genetox_details_search() stable
Get detailed data by DTXSID with CCD projection
ct_hazard_genetox_details_search_bulk() stable
Get detailed data for a batch of DTXSIDs
ct_hazard_genetox_search() stable
Get summary data by DTXSID
ct_hazard_genetox_search_bulk() stable
Get summary data for a batch of DTXSID
ct_hazard_hawc_search() stable
Get HAWC link by DTXSID
ct_hazard_iris_search() stable
Get IRIS data by DTXSID
ct_hazard_pprtv_search() stable
Get PPRTV data by DTXSID
ct_hazard_skin_eye_search() stable
Get data by DTXSID
ct_hazard_skin_eye_search_bulk() stable
Get data for a batch of DTXSID(s)
ct_hazard_toxref_data_search() stable
Get all data by DTXSID
ct_hazard_toxref_data_search_by_study_id() stable
Get all data by Study ID
ct_hazard_toxref_data_search_by_study_type() stable
Get all data by Study Type
ct_hazard_toxref_effects_search() stable
Get effects data by DTXSID
ct_hazard_toxref_effects_search_by_study_id() stable
Get effects data by Study ID
ct_hazard_toxref_effects_search_by_study_type() stable
Get effects data by Study Type
ct_hazard_toxref_observations_search() stable
Get observations by DTXSID
ct_hazard_toxref_observations_search_by_study_id() stable
Get observations by Study ID
ct_hazard_toxref_observations_search_by_study_type() stable
Get observations by Study Type
ct_hazard_toxref_search() stable
Get summary data by DTXSID
ct_hazard_toxref_search_by_study_id() stable
Get summary data by Study ID
ct_hazard_toxref_search_by_study_type() stable
Get summary data by Study Type
ct_hazard_toxval_search() stable
Get data by DTXSID
ct_hazard_toxval_search_bulk() stable
Get data for a batch of DTXSID(s).
ct_hazard_toxval_search_by_category() stable
Get all data by dtxsid and category
ct_hazard_toxval_supercategory_search() stable
Get all toxval supercategories by dtxsid
ct_related() questioning
Get related substances from the EPA CompTox dashboard.
ct_schema()
Download API schemas
ct_similar() questioning
Get Similar Compounds by DTXSID
ctx_server()
Set the CompTox endpoint
cust_pal
Custom list of color palettes
dss_cas()
Look up CAS numbers or DTXSIDs
dss_connect()
Connect to the DSSTox local database
dss_diag_freshness()
Check DSSTox database freshness
dss_disconnect()
Disconnect from the DSSTox local database
dss_fuzzy()
Fuzzy search DSSTox by string similarity
dss_install()
Install the DSSTox local database
dss_query()
Query the DSSTox database by exact value match
dss_resolve()
Resolve chemical identifiers to DTXSIDs
dss_search()
Search DSSTox by pattern
dss_synonyms()
Get all synonyms for one or more DTXSIDs
eco_diag_freshness()
Check ECOTOX database freshness
eco_fields()
List fields in an ECOTOX table
eco_health()
ECOTOX database health check
eco_install()
Install the ECOTOX local database
eco_inventory()
Get the ECOTOX chemical inventory
eco_results()
Query ECOTOX test results
eco_server()
Set the ECOTOX endpoint
eco_species()
Search ECOTOX species
eco_tables()
List tables in the ECOTOX database
epi_ecosar_dye() experimental
Estimate a cationic dye
epi_ecosar_polymer_amphoteric() experimental
Estimate an amphoteric polymer
epi_ecosar_polymer_anionic() experimental
Estimate an anionic polymer
epi_ecosar_polymer_nonionic() experimental
Estimate a nonionic polymer
epi_ecosar_polymer_polycationic() experimental
Estimate a polycationic polymer
epi_ecosar_surfactant_amphoteric() experimental
Estimate an amphoteric surfactant
epi_ecosar_surfactant_anionic() experimental
Estimate an anionic surfactant
epi_ecosar_surfactant_cationic() experimental
Estimate a cationic surfactant
epi_ecosar_surfactant_nonionic() experimental
Estimate a nonionic surfactant
epi_search() experimental
Search embedded experimental data
epi_server()
Set the EPI Suite endpoint
epi_submit() experimental
Estimate one chemical
epi_submit_batch() experimental
Estimate an ordered batch of chemicals
generic_chemi_request()
Generic Cheminformatics API Request Function
generic_request()
Generic API Request Function
genra_engine
Table of GenRA function endpoints.
genra_get_tox_data() experimental
Get Toxicity Activity Data from ToxValDB
genra_predict() experimental
GenRA Read-Across Prediction
genra_swa() experimental
Calculate Similarity-Weighted Activity (SWA)
genra_uncertainty() experimental
Calculate Uncertainty Metrics for GenRA Predictions
geometric.mean()
Geometric mean function
ghs_create_tbl()
Optimized GHS Table Creation with Session Caching
`%ni%`
Not-in operator
inv_spec
Invasive species
is_cas()
Checks if a string is a syntactically and algorithmically valid CASRN
min2()
Creates a new minimum function that ignores NAs and suppresses warning
pretty_casewhen()
Pretty Case When
pretty_list()
Pretty list
pretty_print()
Pretty print list
pretty_rename()
Pretty re-name
print(<genra_prediction> )
Print Method for GenRA Predictions
property_ids
Property IDs for ct_property searching
pt
Periodic table
pubchem_properties()
Fetch computed properties from PubChem
pubchem_search()
Search PubChem for compound CIDs
pubchem_server()
Set the PubChem endpoint
pubchem_synonyms()
Fetch synonyms from PubChem
reach
ECHA REACH candidate list
reset_servers()
Reset all servers
run_debug()
Set debug mode
run_setup()
First time setup for functions
run_verbose()
Set verbose mode
std_spec
Standard test species
testing_chemicals
Data frame of DTXSIDs to test things with.
threat_spec
Threatened species
toxprint_ID_key
Table of ToxPrint Chemotypes
toxprint_dict
Table of ToxPrint Enrichment table values to build against.
toxval_diag_freshness()
Check ToxValDB database freshness
toxval_fields()
List fields in a ToxValDB table
toxval_health()
ToxValDB database health check
toxval_install()
Install the ToxValDB local database
toxval_results()
Query ToxValDB results
toxval_search()
Search ToxValDB by DTXSID
toxval_server()
Set the ToxValDB endpoint
toxval_sources()
List ToxValDB data sources
toxval_tables()
List tables in the ToxValDB database
toxvaldb_sourcedict
ToxValDB Source Dictionary
util_classyfire()
Use the ClassyFire API to classify a chemical structure
util_classyfire_wishart()
Retrieve ClassyFire classification by InChIKey from Wishart Lab
util_pubchem_resolve_dtxsid()
Resolve PubChem CIDs to CompTox DTXSIDs
