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webchem (version 1.3.0)

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

1,178

Version

1.3.0

License

MIT + file LICENSE

Issues

49

Pull Requests

7

Stars

168

Forks

44

Maintainer

Tam<c3><a1>s Stirling

Last Published

June 9th, 2023

Functions in webchem (1.3.0)

cs_compinfo

Retrieve record details by ChemSpider ID
cs_check_key

Retrieve ChemSpider API key
bcpc_query

Query https://pesticidecompendium.bcpc.org
cts_to

Return a list of all possible ids
etox_basic

Get basic information from a ETOX ID
chembl_atc_classes

Retrieve all ATC classes
chebi_comp_entity

Retrieve Complete Entity from ChEBI
cs_control

Control ChemSpider API requests
cs_convert

Convert identifiers using ChemSpider
get_cid

Retrieve Pubchem Compound ID (CID)
extractors

Extract parts from webchem objects
find_db

Check data source coverage of compounds
chembl_query

Query ChEMBL using ChEMBL IDs
cs_img

Download images from ChemSpider
cts_compinfo

Get record details from Chemical Translation Service (CTS)
chembl_resources

List ChEMBL Resources
fn_percept

Retrieve flavor percepts from www.flavornet.org
is.smiles

Check if input is a SMILES string
opsin_query

OPSIN web interface
get_chebiid

Retrieve Lite Entity (identifiers) from ChEBI
jagst

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

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

Get ETOX ID
cts_convert

Convert Ids using Chemical Translation Service (CTS)
cts_from

Return a list of all possible ids
etox_tests

Get Tests from a ETOX ID
etox_targets

Get Quality Targets from a ETOX ID
parse_mol

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

Check if input is a valid CAS
pc_prop

Retrieve compound properties from a pubchem CID
cs_datasources

Retrieve ChemSpider data sources
cir_query

Query Chemical Identifier Resolver
cs_extcompinfo

Get extended record details by ChemSpider ID
cir_img

Query Chemical Identifier Resolver Images
pc_synonyms

Search synonyms in pubchem
pc_sect

Retrieve data from PubChem content pages
ping_service

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

Check if input is a valid inchikey using ChemSpider API
get_wdid

Get Wikidata Item ID
is.inchikey

Check if input is a valid inchikey
srs_query

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

Retrieve identifiers from Wikidata
is.inchikey_format

Check if input is a valid inchikey using format
webchem-defunct

Defunct function(s) in the webchem package
lc50

Acute toxicity data from U.S. EPA ECOTOX
webchem

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

Retrieve retention indices from NIST
webchem-deprecated

Deprecated function(s) in the webchem package
write_mol

Export a Chemical Structure in .mol Format.
with_cts

Auto-translate identifiers and search databases
as.cas

Format numbers as CAS numbers