Package: webchem 1.3.1

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_1.3.1.tar.gz
webchem_1.3.1.zip(r-4.7)webchem_1.3.1.zip(r-4.6)webchem_1.3.1.zip(r-4.5)
webchem_1.3.1.tgz(r-4.6-any)webchem_1.3.1.tgz(r-4.5-any)
webchem_1.3.1.tar.gz(r-4.7-any)webchem_1.3.1.tar.gz(r-4.6-any)
webchem_1.3.1.tgz(r-4.6-emscripten)
manual.pdf |manual.html✨
DESCRIPTION |NEWS
card.svg |card.png
webchem/json (API)

# Install 'webchem' in R:

install.packages('webchem', repos = c('https://staging.r-multiverse.org', 'https://cloud.r-project.org'))

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

Pkgdown/docs site:https://docs.ropensci.org

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-number chemical-information chemspider identifier ropensci webscraping

10.83 score 184 stars 11 packages 216 scripts 1.2k downloads 3 mentions 57 exports 30 dependencies

Last updated from:2131a4e718. Checks:8 OK, 1 FAIL. Indexed: no.

Target	Result	Time
linux-devel-x86_64	OK	566
source / vignettes	OK	256
linux-release-x86_64	OK	254
macos-release-arm64	FAIL	84
macos-oldrel-arm64	OK	100
windows-devel	OK	999
windows-release	OK	269
windows-oldrel	OK	106
wasm-release	OK	137

Exports:as.cas aw_query bcpc_query cas chebi_comp_entity chembl_atc_classes chembl_query chembl_resources ci_query cid_compinfo cir cir_img cir_query cs_check_key cs_compinfo cs_control cs_convert cs_datasources cs_extcompinfo cs_img cs_prop cts_compinfo cts_convert cts_from cts_to etox_basic etox_targets etox_tests find_db fn_percept get_chebiid get_cid get_csid get_etoxid get_wdid inchikey is.cas is.inchikey is.inchikey_cs is.inchikey_format is.smiles nist_ri opsin_query pan_query parse_mol pc_prop pc_sect pc_synonyms ping_service pp_query ppdb ppdb_parse ppdb_query smiles srs_query wd_ident write_mol

Dependencies:askpass base64enc cli curl data.tree dplyr generics glue httr jsonlite lifecycle magrittr mime openssl pillar pkgconfig purrr R6 rlang rvest selectr stringi stringr sys tibble tidyselect utf8 vctrs withr xml2

Getting started with webchem

Getting Identifiers | Retrieving Chemical Properties

Rendered fromwebchem.Rmdusingknitr::rmarkdown

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

Help page	Topics
webchem: An R package to retrieve chemical information from the web.	webchem-package webchem
Format numbers as CAS numbers	as.cas
Query https://pesticidecompendium.bcpc.org	bcpc_query
Retrieve Complete Entity from ChEBI	chebi_comp_entity
Retrieve all ATC classes	chembl_atc_classes
Query ChEMBL using ChEMBL IDs	chembl_query
List ChEMBL Resources	chembl_resources
Query Chemical Identifier Resolver Images	cir_img
Query Chemical Identifier Resolver	cir_query
Retrieve ChemSpider API key	cs_check_key
Retrieve record details by ChemSpider ID	cs_compinfo
Control ChemSpider API requests	cs_control
Convert identifiers using ChemSpider	cs_convert
Retrieve ChemSpider data sources	cs_datasources
Get extended record details by ChemSpider ID	cs_extcompinfo
Download images from ChemSpider	cs_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 ids	cts_from
Return a list of all possible ids	cts_to
Get basic information from a ETOX ID	etox_basic
Get Quality Targets from a ETOX ID	etox_targets
Get Tests from a ETOX ID	etox_tests
Extract parts from webchem objects	cas extractors inchikey smiles
Check data source coverage of compounds	find_db
Retrieve flavor percepts from www.flavornet.org	fn_percept
Retrieve Lite Entity (identifiers) from ChEBI	get_chebiid
Retrieve Pubchem Compound ID (CID)	get_cid
ChemSpider ID from compound name, formula, SMILES, InChI or InChIKey	get_csid
Get ETOX ID	get_etoxid
Get Wikidata Item ID	get_wdid
Check if input is a valid CAS	is.cas
Check if input is a valid inchikey	is.inchikey
Check if input is a valid inchikey using ChemSpider API	is.inchikey_cs
Check if input is a valid inchikey using format	is.inchikey_format
Check if input is a SMILES string	is.smiles
Organic plant protection products in the river Jagst / Germany in 2013	jagst
Acute toxicity data from U.S. EPA ECOTOX	lc50
Retrieve retention indices from NIST	nist_ri
OPSIN web interface	opsin_query
Parse Molfile (as returned by ChemSpider) into a R-object.	parse_mol
Retrieve compound properties from a pubchem CID	pc_prop
Retrieve data from PubChem content pages	pc_sect
Search synonyms in pubchem	pc_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 Wikidata	wd_ident
Defunct function(s) in the webchem package	cir ci_query cs_prop pan_query ppdb ppdb_parse ppdb_query pp_query webchem-defunct
Deprecated function(s) in the webchem package	aw_query cid_compinfo webchem-deprecated
Auto-translate identifiers and search databases	with_cts
Export a Chemical Structure in .mol Format.	write_mol

Package: webchem 1.3.1

webchem: Chemical Information from the Web

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Readme and manuals

Help Manual

Usage by other packages (reverse dependencies)