Package: webchem 1.3.0

Tamás Stirling

webchem: Chemical Information from the Web

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.

Authors:Eduard Szöcs [aut], Robert Allaway [ctb], Daniel Muench [ctb], Johannes Ranke [ctb], Andreas Scharmüller [ctb], Eric R Scott [ctb], Jan Stanstrup [ctb], João Vitor F Cavalcante [ctb], Gordon Getzinger [ctb], Ethan Bass [ctb], Tamás Stirling [ctb, cre]

webchem_1.3.0.tar.gz
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webchem.pdf |webchem.html✨
webchem/json (API)
NEWS

# Install 'webchem' in R:
install.packages('webchem', repos = c('https://community.r-multiverse.org', 'https://cloud.r-project.org'))

Peer review:

Bug tracker:https://github.com/ropensci/webchem/issues

Datasets:
  • jagst - Organic plant protection products in the river Jagst / Germany in 2013
  • lc50 - Acute toxicity data from U.S. EPA ECOTOX

On CRAN:

cas-numberchemical-informationchemspideridentifierropensciwebscraping

10.24 score 161 stars 9 packages 159 scripts 1.2k downloads 3 mentions 57 exports 31 dependencies

Last updated 1 years agofrom:5c177df9bd (on v1.3.0). Checks:OK: 3 NOTE: 4. Indexed: no.

TargetResultDate
Doc / VignettesOKNov 15 2024
R-4.5-winNOTENov 15 2024
R-4.5-linuxNOTENov 15 2024
R-4.4-winNOTENov 15 2024
R-4.4-macNOTENov 15 2024
R-4.3-winOKNov 15 2024
R-4.3-macOKNov 15 2024

Exports:as.casaw_querybcpc_querycaschebi_comp_entitychembl_atc_classeschembl_querychembl_resourcesci_querycid_compinfocircir_imgcir_querycs_check_keycs_compinfocs_controlcs_convertcs_datasourcescs_extcompinfocs_imgcs_propcts_compinfocts_convertcts_fromcts_toetox_basicetox_targetsetox_testsfind_dbfn_perceptget_chebiidget_cidget_csidget_etoxidget_wdidinchikeyis.casis.inchikeyis.inchikey_csis.inchikey_formatis.smilesnist_riopsin_querypan_queryparse_molpc_proppc_sectpc_synonymsping_servicepp_queryppdbppdb_parseppdb_querysmilessrs_querywd_identwrite_mol

Dependencies:askpassbase64encclicurldata.treedplyrfansigenericsgluehttrjsonlitelifecyclemagrittrmimeopensslpillarpkgconfigpurrrR6rlangrvestselectrstringistringrsystibbletidyselectutf8vctrswithrxml2

Getting started with webchem

Rendered fromwebchem.Rmdusingknitr::rmarkdownon Nov 15 2024.

Last update: 2023-06-08
Started: 2020-05-19

Readme and manuals

Help Manual

Help pageTopics
Format numbers as CAS numbersas.cas
Query https://pesticidecompendium.bcpc.orgbcpc_query
Retrieve Complete Entity from ChEBIchebi_comp_entity
Retrieve all ATC classeschembl_atc_classes
Query ChEMBL using ChEMBL IDschembl_query
List ChEMBL Resourceschembl_resources
Query Chemical Identifier Resolver Imagescir_img
Query Chemical Identifier Resolvercir_query
Retrieve ChemSpider API keycs_check_key
Retrieve record details by ChemSpider IDcs_compinfo
Control ChemSpider API requestscs_control
Convert identifiers using ChemSpidercs_convert
Retrieve ChemSpider data sourcescs_datasources
Get extended record details by ChemSpider IDcs_extcompinfo
Download images from ChemSpidercs_img
Get record details from Chemical Translation Service (CTS)cts_compinfo
Convert Ids using Chemical Translation Service (CTS)cts_convert
Return a list of all possible idscts_from
Return a list of all possible idscts_to
Get basic information from a ETOX IDetox_basic
Get Quality Targets from a ETOX IDetox_targets
Get Tests from a ETOX IDetox_tests
Extract parts from webchem objectscas extractors inchikey smiles
Check data source coverage of compoundsfind_db
Retrieve flavor percepts from www.flavornet.orgfn_percept
Retrieve Lite Entity (identifiers) from ChEBIget_chebiid
Retrieve Pubchem Compound ID (CID)get_cid
ChemSpider ID from compound name, formula, SMILES, InChI or InChIKeyget_csid
Get ETOX IDget_etoxid
Get Wikidata Item IDget_wdid
Check if input is a valid CASis.cas
Check if input is a valid inchikeyis.inchikey
Check if input is a valid inchikey using ChemSpider APIis.inchikey_cs
Check if input is a valid inchikey using formatis.inchikey_format
Check if input is a SMILES stringis.smiles
Organic plant protection products in the river Jagst / Germany in 2013jagst
Acute toxicity data from U.S. EPA ECOTOXlc50
Retrieve retention indices from NISTnist_ri
OPSIN web interfaceopsin_query
Parse Molfile (as returned by ChemSpider) into a R-object.parse_mol
Retrieve compound properties from a pubchem CIDpc_prop
Retrieve data from PubChem content pagespc_sect
Search synonyms in pubchempc_synonyms
Ping an API used in webchem to see if it's working.ping_service
Get record details from U.S. EPA Substance Registry Servives (SRS)srs_query
Retrieve identifiers from Wikidatawd_ident
webchem: An R package to retrieve chemical information from the web.webchem
Defunct function(s) in the webchem packagecir ci_query cs_prop pan_query ppdb ppdb_parse ppdb_query pp_query webchem-defunct
Deprecated function(s) in the webchem packageaw_query cid_compinfo webchem-deprecated
Auto-translate identifiers and search databaseswith_cts
Export a Chemical Structure in .mol Format.write_mol