Function reference • webchem

Retrieve and translate chemical identifiers

get_chebiid(): Retrieve Lite Entity (identifiers) from ChEBI

get_cid(): Retrieve Pubchem Compound ID (CID)

get_csid(): ChemSpider ID from compound name, formula, SMILES, InChI or InChIKey

get_etoxid(): Get ETOX ID

get_wdid(): Get Wikidata Item ID

cts_convert(): Convert Ids using Chemical Translation Service (CTS)

cs_convert(): Convert identifiers using ChemSpider

cts_from(): Return a list of all possible ids

cts_to(): Return a list of all possible ids

with_cts(): Auto-translate identifiers and search databases

wd_ident(): Retrieve identifiers from Wikidata

pc_synonyms(): Search synonyms in pubchem

opsin_query(): OPSIN web interface

etox_basic(): Get basic information from a ETOX ID

Retrieve chemical properties

bcpc_query(): Query https://pesticidecompendium.bcpc.org

chembl_query(): Query ChEMBL using ChEMBL IDs

cir_query(): Query Chemical Identifier Resolver

srs_query(): Get record details from U.S. EPA Substance Registry Servives (SRS)

ppdb_query() ppdb_parse() ppdb() cir() pp_query() cs_prop() ci_query() pan_query(): Defunct function(s) in the webchem package

cid_compinfo() aw_query(): Deprecated function(s) in the webchem package

chebi_comp_entity(): Retrieve Complete Entity from ChEBI

cs_compinfo(): Retrieve record details by ChemSpider ID

cs_extcompinfo(): Get extended record details by ChemSpider ID

cts_compinfo(): Get record details from Chemical Translation Service (CTS)

etox_targets(): Get Quality Targets from a ETOX ID

etox_tests(): Get Tests from a ETOX ID

fn_percept(): Retrieve flavor percepts from www.flavornet.org

nist_ri(): Retrieve retention indices from NIST

pc_prop(): Retrieve compound properties from a pubchem CID

pc_sect(): Retrieve data from PubChem content pages

Molecular structure images

cir_img(): Query Chemical Identifier Resolver Images

cs_img(): Download images from ChemSpider

Cross-data-source functions

find_db(): Check data source coverage of compounds

Data

jagst: Organic plant protection products in the river Jagst / Germany in 2013

lc50: Acute toxicity data from U.S. EPA ECOTOX

Utility functions

as.cas(): Format numbers as CAS numbers

is.cas(): Check if input is a valid CAS

is.inchikey(): Check if input is a valid inchikey

is.inchikey_cs(): Check if input is a valid inchikey using ChemSpider API

is.inchikey_format(): Check if input is a valid inchikey using format

is.smiles(): Check if input is a SMILES string

cs_check_key(): Retrieve ChemSpider API key

cs_control(): Control ChemSpider API requests

cas() inchikey() smiles(): Extract parts from webchem objects

ping_service(): Ping an API used in webchem to see if it's working.

cs_datasources(): Retrieve ChemSpider data sources

chembl_atc_classes(): Retrieve all ATC classes

chembl_resources(): List ChEMBL Resources

parse_mol(): Parse Molfile (as returned by ChemSpider) into a R-object.

write_mol(): Export a Chemical Structure in .mol Format.

Deprecated and defunct

ppdb_query() ppdb_parse() ppdb() cir() pp_query() cs_prop() ci_query() pan_query(): Defunct function(s) in the webchem package

cid_compinfo() aw_query(): Deprecated function(s) in the webchem package

Package

webchem: webchem: An R package to retrieve chemical information from the web.