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webchem (version 1.0.0)

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, 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

1,092

Version

1.0.0

License

MIT + file LICENSE

Issues

Pull Requests

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Repository

https://github.com/ropensci/webchem

Homepage

https://docs.ropensci.org/webchem

Maintainer

Tam<c3><a1>s Stirling

Last Published

May 28th, 2020

Functions in webchem (1.0.0)

Retrieve information from ChemIDPlus

Function to build index

Format numbers as CAS numbers

Get record details from Chemical Translation Service (CTS)

Return a list of all possible ids

Check if input is a valid inchikey using ChemSpider API

Return a list of all possible ids

is.inchikey_format

Check if input is a valid inchikey using format

chebi_comp_entity

Retrieve Complete Entity from ChEBI

Check if input is a SMILES string

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

Retrieve Indentifiers from Wikidata

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

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

Get Quality Targets from a ETOX ID

Get basic information from a ETOX ID

webchem-defunct

Defunct function(s) in the webchem package

Check if input is a valid CAS

Convert Ids using Chemical Translation Service (CTS)

Get Wikidata Item ID

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

Get Tests from a ETOX ID

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

Retrieve data from PubChem content pages

Extract parts from webchem objects

Retrieve Pubchem Compound ID (CID)

Search synonyms in pubchem

Retrieve ChemSpider data sources

Retrieve compound properties from a pubchem CID

webchem-deprecated

Deprecated function(s) in the webchem package

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

Check if input is a valid inchikey

Retrieve Lite Entity (identifiers) from ChEBI

Get extended record details by ChemSpider ID

Retrieve flavor percepts from www.flavornet.org

Acute toxicity data from U.S. EPA ECOTOX

Retrieve retention indices from NIST

Query the PAN Pesticide database

OPSIN web interface

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

Retrieve ChemSpider API key

Query Chemical Identifier Resolver

Retrieve record details by ChemSpider ID

Convert identifiers using ChemSpider

Control ChemSpider API requests