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webchem (version 1.1.2)

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

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Version

Install

install.packages('webchem')

Monthly Downloads

1,140

Version

1.1.2

License

MIT + file LICENSE

Issues

57

Pull Requests

7

Stars

184

Forks

44

Maintainer

Tam<c3><a1>s Stirling

Last Published

December 6th, 2021

Functions in webchem (1.1.2)

cs_convert

Convert identifiers using ChemSpider
bcpc_query

Query https://pesticidecompendium.bcpc.org
cir_img

Query Chemical Identifier Resolver Images
chebi_comp_entity

Retrieve Complete Entity from ChEBI
as.cas

Format numbers as CAS numbers
cs_control

Control ChemSpider API requests
ci_query

Retrieve information from ChemIDPlus
cs_check_key

Retrieve ChemSpider API key
cir_query

Query Chemical Identifier Resolver
cs_img

Download images from ChemSpider
cts_compinfo

Get record details from Chemical Translation Service (CTS)
get_csid

ChemSpider ID from compound name, formula, SMILES, InChI or InChIKey
cts_from

Return a list of all possible ids
cts_convert

Convert Ids using Chemical Translation Service (CTS)
get_cid

Retrieve Pubchem Compound ID (CID)
extractors

Extract parts from webchem objects
is.smiles

Check if input is a SMILES string
jagst

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

Check data source coverage of compounds
cs_datasources

Retrieve ChemSpider data sources
cs_compinfo

Retrieve record details by ChemSpider ID
etox_targets

Get Quality Targets from a ETOX ID
etox_basic

Get basic information from a ETOX ID
cts_to

Return a list of all possible ids
lc50

Acute toxicity data from U.S. EPA ECOTOX
get_etoxid

Get ETOX ID
get_wdid

Get Wikidata Item ID
cs_extcompinfo

Get extended record details by ChemSpider ID
is.cas

Check if input is a valid CAS
nist_ri

Retrieve retention indices from NIST
with_cts

Auto-translate identifiers and search databases
is.inchikey_cs

Check if input is a valid inchikey using ChemSpider API
write_mol

Export a Chemical Structure in .mol Format.
fn_percept

Retrieve flavor percepts from www.flavornet.org
get_chebiid

Retrieve Lite Entity (identifiers) from ChEBI
etox_tests

Get Tests from a ETOX ID
opsin_query

OPSIN web interface
is.inchikey_format

Check if input is a valid inchikey using format
wd_ident

Retrieve identifiers from Wikidata
webchem-defunct

Defunct function(s) in the webchem package
pan_query

Query the PAN Pesticide database
parse_mol

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

Deprecated function(s) in the webchem package
pc_prop

Retrieve compound properties from a pubchem CID
webchem

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

Check if input is a valid inchikey
srs_query

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

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

Retrieve data from PubChem content pages
pc_synonyms

Search synonyms in pubchem