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webchem (version 1.3.1)

Chemical Information from the Web

Description

Chemical information from around the web. This package interacts with a suite of web services for chemical information. Sources include: Alan Wood's Compendium of Pesticide Common Names, Chemical Identifier Resolver, ChEBI, Chemical Translation Service, ChemSpider, ETOX, Flavornet, NIST Chemistry WebBook, OPSIN, PubChem, SRS, Wikidata.

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Install

install.packages('webchem')

Monthly Downloads

874

Version

1.3.1

License

MIT + file LICENSE

Issues

50

Pull Requests

6

Stars

171

Forks

44

Maintainer

Tam<c3><a1>s Stirling

Last Published

July 16th, 2025

Functions in webchem (1.3.1)

cs_convert

Convert identifiers using ChemSpider
cs_control

Control ChemSpider API requests
get_cid

Retrieve Pubchem Compound ID (CID)
get_etoxid

Get ETOX ID
get_wdid

Get Wikidata Item ID
etox_tests

Get Tests from a ETOX ID
etox_targets

Get Quality Targets from a ETOX ID
get_csid

ChemSpider ID from compound name, formula, SMILES, InChI or InChIKey
is.cas

Check if input is a valid CAS
is.inchikey

Check if input is a valid inchikey
lc50

Acute toxicity data from U.S. EPA ECOTOX
cs_img

Download images from ChemSpider
fn_percept

Retrieve flavor percepts from www.flavornet.org
cts_compinfo

Get record details from Chemical Translation Service (CTS)
nist_ri

Retrieve retention indices from NIST
get_chebiid

Retrieve Lite Entity (identifiers) from ChEBI
is.smiles

Check if input is a SMILES string
jagst

Organic plant protection products in the river Jagst / Germany in 2013
webchem-package

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

Auto-translate identifiers and search databases
etox_basic

Get basic information from a ETOX ID
extractors

Extract parts from webchem objects
srs_query

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

Retrieve identifiers from Wikidata
write_mol

Export a Chemical Structure in .mol Format.
find_db

Check data source coverage of compounds
parse_mol

Parse Molfile (as returned by ChemSpider) into a R-object.
webchem-defunct

Defunct function(s) in the webchem package
opsin_query

OPSIN web interface
webchem-deprecated

Deprecated function(s) in the webchem package
pc_synonyms

Search synonyms in pubchem
ping_service

Ping an API used in webchem to see if it's working.
pc_prop

Retrieve compound properties from a pubchem CID
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
pc_sect

Retrieve data from PubChem content pages
cir_query

Query Chemical Identifier Resolver
cs_compinfo

Retrieve record details by ChemSpider ID
as.cas

Format numbers as CAS numbers
chembl_resources

List ChEMBL Resources
chembl_query

Query ChEMBL using ChEMBL IDs
cir_img

Query Chemical Identifier Resolver Images
bcpc_query

Query https://pesticidecompendium.bcpc.org
chebi_comp_entity

Retrieve Complete Entity from ChEBI
cs_check_key

Retrieve ChemSpider API key
chembl_atc_classes

Retrieve all ATC classes
cts_to

Return a list of all possible ids
cts_from

Return a list of all possible ids
cs_datasources

Retrieve ChemSpider data sources
cts_convert

Convert Ids using Chemical Translation Service (CTS)
cs_extcompinfo

Get extended record details by ChemSpider ID