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webchem (version 0.5.0)

Chemical Information from the Web

Description

Chemical information from around the web. This package interacts with a suite of web APIs for chemical information.

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Install

install.packages('webchem')

Monthly Downloads

1,092

Version

0.5.0

License

MIT + file LICENSE

Issues

Pull Requests

Stars

168

Forks

Repository

https://github.com/ropensci/webchem

Homepage

https://docs.ropensci.org/webchem

Maintainer

Tam<c3><a1>s Stirling

Last Published

March 2nd, 2020

Functions in webchem (0.5.0)

etox_targets

Get Quality Targets from a ETOX ID

cs_extcompinfo

Get extended record details by ChemSpider ID

etox_basic

Get basic information from a ETOX ID

cs_check_key

Retrieve ChemSpider API key

cts_compinfo

Get record details from Chemical Translation Service (CTS)

cts_to

Return a list of all possible ids

cts_convert

Convert Ids using Chemical Translation Service (CTS)

get_chebiid

Retrieve Lite Entity (identifiers) from ChEBI

cts_from

Return a list of all possible ids

get_cid

Retrieve Pubchem Id (CID)

etox_tests

Get Tests from a ETOX ID

get_etoxid

Get ETOX ID

get_csid

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

pan_query

Query the PAN Pesticide database

extractors

Extract parts from webchem objects

cs_convert

Convert identifiers using ChemSpider

is.smiles

Check if input is a SMILES string

fn_percept

Retrieve flavor percepts from www.flavornet.org

pc_prop

Retrieve compound properties from a pubchem CID

parse_mol

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

is.inchikey_format

Check if input is a valid inchikey using format

jagst

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

nist_ri

Retrieve retention indices from NIST

get_wdid

Get Wikidata Item ID

webchem-deprecated

Deprecated function(s) in the webchem package

opsin_query

OPSIN web interface

is.cas

Check if input is a valid CAS

webchem

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

webchem-defunct

Defunct function(s) in the webchem package

wd_ident

Retrieve Indentifiers from Wikidata

pc_synonyms

Search synonyms in pubchem

is.inchikey

Check if input is a valid inchikey

lc50

Acute toxicity data from U.S. EPA ECOTOX

cs_datasources

Retrieve ChemSpider data sources

is.inchikey_cs

Check if input is a valid inchikey using ChemSpider API

srs_query

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

ping

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

aw_query

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

build_aw_idx

Function to build index

chebi_comp_entity

Retrieve Complete Entity from ChEBI

cs_control

Control ChemSpider API requests

cs_compinfo

Retrieve record details by ChemSpider ID

as.cas

Format numbers as CAS numbers

ci_query

Retrieve information from ChemIDPlus

aw_idx

Index of Alan Woods Compendium of Pesticides

cir_query

Query Chemical Identifier Resolver