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webchem (version 0.2)

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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Version

Install

install.packages('webchem')

Monthly Downloads

1,178

Version

0.2

License

MIT + file LICENSE

Issues

49

Pull Requests

7

Stars

168

Forks

44

Maintainer

Eduard Szcs

Last Published

March 19th, 2017

Functions in webchem (0.2)

etox_basic

Get basic information from a ETOX ID
webchem-deprecated

Deprecated function(s) in the webchem package
is.inchikey_cs

Check if input is a valid inchikey using ChemSpider API
is.inchikey_format

Check if input is a valid inchikey using format
etox_targets

Get Quality Targets from a ETOX ID
aw_query

Query http://www.alanwood.net/pesticides
webchem-defunct

Defunct function(s) in the webchem package
aw_idx

Index of Alan Woods Compendium of Pesticides
cir_query

Query Chemical Identifier Resolver
cts_compinfo

Get record details from Chemical Translation Service (CTS)
cs_compinfo

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

Convert Ids using Chemical Translation Service (CTS)
get_csid

Retrieve ChemSpider ID
get_cid

Retrieve Pubchem Id (CID)
is.smiles

Check if input is a SMILES string
jagst

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

Extract parts from webchem objects
fn_percept

Retrieve flavor percepts from www.flavornet.org
get_wdid

Get Wikidata Item ID
pc_prop

Retrieve compound properties from a pubchem CID
cs_extcompinfo

Get extended record details by ChemSpider ID
cs_inchikey_csid

Convert a InChIKey to CSID
get_etoxid

Get ETOX ID
pc_synonyms

Search synonyms in pubchem
cs_inchi_csid

Convert a InChI to CSID
cs_inchi_smiles

Convert a InChI to SMILES
webchem

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

Return a list of all possible ids
cts_from

Return a list of all possible ids
cs_prop

Get predicted chemical properties from ChemSpider
wd_ident

Retrieve Indentifiers from wikidata
cs_smiles_inchi

Convert a SMILES to InChI
build_aw_idx

Function to build index
ci_query

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

Parse a HTML source from PPDB.
pan_query

Query the PAN Pesticide database
parse_mol

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

OPSIN web interface
lc50

Acute toxicity data from U.S. EPA ECOTOX
cs_inchi_inchikey

Convert a InChI to InChiKey
cs_inchi_mol

Convert a InChI to Molfile
ping

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

Convert a InChIKey to InChI
cs_inchikey_mol

Convert a InChIkey to a Molfile
etox_tests

Get Tests from a ETOX ID
extr_num

Extract a number from a string
cs_convert

Convert identifiers using ChemSpider
cs_csid_mol

Convert a CSID to a Molfile
is.cas

Check if input is a valid CAS
is.inchikey

Check if input is a valid inchikey
pp_query

Query SRC PHYSPROP Database