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webchem (version 0.0.5.0)

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

0.0.5.0

License

MIT + file LICENSE

Issues

Pull Requests

Stars

168

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Repository

https://github.com/ropensci/webchem

Maintainer

Eduard Szcs

Last Published

January 29th, 2016

Functions in webchem (0.0.5.0)

cs_convert

Convert identifiers using ChemSpider

cs_inchi_inchikey

Convert a InChI to InChiKey

jagst

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

cts_convert

Convert Ids using Chemical Translation Service (CTS)

etox_basic

Get basic information from a ETOX ID

extr_num

Extract a number from a string

cs_inchi_csid

Convert a InChI to CSID

is.inchikey

Check if input is a valid inchikey

get_csid

Retrieve ChemSpider ID

cs_inchikey_csid

Convert a InChIKey to CSID

is.cas

Check if input is a valid CAS

webchem-deprecated

Deprecated function(s) in the webchem package

pan_query

Query the PAN Pesticide database

ci_query

Retrieve information from ChemIDPlus http://chem.sis.nlm.nih.gov/chemidplus

cir_query

Query Chemical Identifier Resolver

cs_extcompinfo

Get extended record details by ChemSpider ID

get_pcid

Retrieve Pubchem Id (CID)

get_wdid

Get Wikidata Item ID

cs_prop

Get predicted chemical properties from ChemSpider

lc50

Acute toxicity data from U.S. EPA ECOTOX

is.smiles

Check if input is a SMILES string

ppdb_idx

PPDB search index

pc_compinfo

Retrieve compound information from pubchem CID

cts_compinfo

Get record details from Chemical Translation Service (CTS)

wd_ident

Retrieve Indentifiers from wikidata

is.inchikey_cs

Check if input is a valid inchikey using ChemSpider API

etox_targets

Get Quality Targets from a ETOX ID

cs_inchi_mol

Convert a InChI to Molfile

etox_tests

Get Tests from a ETOX ID

cs_inchikey_mol

Convert a InChIkey to a Molfile

cs_compinfo

Get record details (CSID, StdInChIKey, StdInChI, SMILES) by ChemSpider ID

cs_inchi_smiles

Convert a InChI to SMILES

webchem-defunct

Defunct function(s) in the webchem package

webchem

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

ppdb_buildidx

Query PPDB search index

parse_mol

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

pp_query

Query SRC PHYSPROP Database

cs_smiles_inchi

Convert a SMILES to InChI

is.inchikey_format

Check if input is a valid inchikey using format

get_etoxid

Get ETOX ID

aw_query

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

cs_inchikey_inchi

Convert a InChIKey to InChI

cs_csid_mol

Convert a CSID to a Molfile

ppdb_query

Query the ppdb for information