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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, ChemIDplus, ChemSpider, ETOX, Flavornet, NIST Chemistry WebBook, OPSIN, PAN Pesticide Database, PubChem, SRS, Wikidata.

Functions (49)

as.cas

Format numbers as CAS numbers

aw_query

Query http://www.alanwood.net/pesticides/

chebi_comp_entity

Retrieve Complete Entity from ChEBI

ci_query

Retrieve information from ChemIDPlus

cir_img

Query Chemical Identifier Resolver Images

cir_query

Query Chemical Identifier Resolver

cs_check_key

Retrieve ChemSpider API key

cs_compinfo

Retrieve record details by ChemSpider ID

cs_control

Control ChemSpider API requests

cs_convert

Convert identifiers using ChemSpider

cs_datasources

Retrieve ChemSpider data sources

cs_extcompinfo

Get extended record details by ChemSpider ID

cs_img

Download images from ChemSpider

cts_compinfo

Get record details from Chemical Translation Service (CTS)

cts_convert

Convert Ids using Chemical Translation Service (CTS)

cts_from

Return a list of all possible ids

cts_to

Return a list of all possible ids

etox_basic

Get basic information from a ETOX ID

etox_targets

Get Quality Targets from a ETOX ID

etox_tests

Get Tests from a ETOX ID

extractors

Extract parts from webchem objects

find_db

Check data source coverage of compounds

fn_percept

Retrieve flavor percepts from www.flavornet.org

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

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

jagst

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

lc50

Acute toxicity data from U.S. EPA ECOTOX

nist_ri

Retrieve retention indices from NIST

opsin_query

OPSIN web interface

pan_query

Query the PAN Pesticide database

parse_mol

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

pc_prop

Retrieve compound properties from a pubchem CID

pc_sect

Retrieve data from PubChem content pages

pc_synonyms

Search synonyms in pubchem

ping_service

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

srs_query

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

wd_ident

Retrieve identifiers from Wikidata

webchem

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

webchem-defunct

Defunct function(s) in the webchem package

webchem-deprecated

Deprecated function(s) in the webchem package

with_cts

Auto-translate identifiers and search databases

webchem

Chemical Information from the Web

v1.1.1

MIT + file LICENSE

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], Tamás Stirling [ctb, cre]

Initial release

2021-02-07

webchem

Functions (49)

webchem

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