webchem: Chemical Information from the Web

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

Install the latest version of this package by entering the following in R:
install.packages("webchem")
AuthorEduard Szöcs [aut, cre], Daniel Muench [ctb], Johannes Ranke [ctb], Eric Scott [ctb]
Date of publication2017-03-19 17:55:48 UTC
MaintainerEduard Szöcs <eduardszoecs@gmail.com>
LicenseMIT + file LICENSE
Version0.2
https://github.com/ropensci/webchem

View on CRAN

Man pages

aw_idx: Index of Alan Woods Compendium of Pesticides

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

build_aw_idx: Function to build index

ci_query: Retrieve information from ChemIDPlus <URL:...

cir_query: Query Chemical Identifier Resolver

cs_compinfo: Get record details (CSID, StdInChIKey, StdInChI, SMILES) by...

cs_convert: Convert identifiers using ChemSpider

cs_csid_mol: Convert a CSID to a Molfile

cs_extcompinfo: Get extended record details by ChemSpider ID

cs_inchi_csid: Convert a InChI to CSID

cs_inchi_inchikey: Convert a InChI to InChiKey

cs_inchikey_csid: Convert a InChIKey to CSID

cs_inchikey_inchi: Convert a InChIKey to InChI

cs_inchikey_mol: Convert a InChIkey to a Molfile

cs_inchi_mol: Convert a InChI to Molfile

cs_inchi_smiles: Convert a InChI to SMILES

cs_prop: Get predicted chemical properties from ChemSpider

cs_smiles_inchi: Convert a SMILES to InChI

cts_compinfo: Get record details from Chemical Translation Service (CTS)

cts_convert: Convert Ids using Chemical Translation Service (CTS)

cts_from: Return a list of all possible ids

cts_to: Return a list of all possible ids

etox_basic: Get basic information from a ETOX ID

etox_targets: Get Quality Targets from a ETOX ID

etox_tests: Get Tests from a ETOX ID

extractors: Extract parts from webchem objects

extr_num: Extract a number from a string

fn_percept: Retrieve flavor percepts from www.flavornet.org

get_cid: Retrieve Pubchem Id (CID)

get_csid: Retrieve ChemSpider ID

get_etoxid: Get ETOX ID

get_wdid: Get Wikidata Item ID

is.cas: Check if input is a valid CAS

is.inchikey: Check if input is a valid inchikey

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

is.smiles: Check if input is a SMILES string

jagst: Organic plant protection products in the river Jagst /...

lc50: Acute toxicity data from U.S. EPA ECOTOX

opsin_query: OPSIN web interface

pan_query: Query the PAN Pesticide database

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

pc_prop: Retrieve compound properties from a pubchem CID

pc_synonyms: Search synonyms in pubchem

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

ppdb_parse: Parse a HTML source from PPDB.

pp_query: Query SRC PHYSPROP Database

wd_ident: Retrieve Indentifiers from wikidata

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

webchem-defunct: Defunct function(s) in the webchem package

webchem-deprecated: Deprecated function(s) in the webchem package

Functions

aw_idx Man page
aw_query Man page
build_aw_idx Man page
cas Man page
cid_compinfo Man page
ci_query Man page
cir Man page
cir_query Man page
cs_compinfo Man page
cs_convert Man page
cs_csid_mol Man page
cs_extcompinfo Man page
cs_inchi_csid Man page
cs_inchi_inchikey Man page
cs_inchikey_csid Man page
cs_inchikey_inchi Man page
cs_inchikey_mol Man page
cs_inchi_mol Man page
cs_inchi_smiles Man page
cs_prop Man page
cs_smiles_inchi Man page
cs_web_ping Man page
cts_compinfo Man page
cts_convert Man page
cts_from Man page
cts_to Man page
etox_basic Man page
etox_targets Man page
etox_tests Man page
extractors Man page
extr_num Man page
fn_percept Man page
get_cid Man page
get_csid Man page
get_etoxid Man page
get_wdid Man page
inchikey Man page
is.cas Man page
is.inchikey Man page
is.inchikey_cs Man page
is.inchikey_format Man page
is.smiles Man page
jagst Man page
lc50 Man page
opsin_query Man page
pan_query Man page
parse_mol Man page
pc_prop Man page
pc_synonyms Man page
ping Man page
ppdb Man page
ppdb_parse Man page
ppdb_query Man page
pp_query Man page
pubchem_ping Man page
smiles Man page
wd_ident Man page
webchem Man page
webchem-defunct Man page
webchem-deprecated Man page
webchem-package Man page

Files

inst
inst/CITATION
tests
tests/testthat.R
tests/testthat
tests/testthat/test-cir.R tests/testthat/test-utils.R tests/testthat/test-alanwood.R tests/testthat/test-chemspider.R tests/testthat/test-wikidata.R tests/testthat/test-pubchem.R tests/testthat/test-pan.R tests/testthat/test-physprop.R tests/testthat/test-extractors.R tests/testthat/test-cts.R tests/testthat/test_fn.R tests/testthat/test-etox.R tests/testthat/test-opsin.R tests/testthat/test-ping.R tests/testthat/test-ppdb.R tests/testthat/test-chemid.R
NAMESPACE
NEWS
data
data/jagst.rda
data/lc50.rda
data/aw_idx.rda
R
R/utils.R R/chemid.R R/etox.R R/ping.R R/chemspider.R R/extractors.R R/cts.R R/cir.R R/webchem-deprecated.R R/flavornet.R R/physprop.R R/pan.R R/webchem-defunct.R R/opsin.R R/webchem.R R/ppdb.R R/pubchem.R R/alanwood.R R/wikidata.R
MD5
DESCRIPTION
man
man/wd_ident.Rd man/cs_prop.Rd man/cs_inchikey_mol.Rd man/extr_num.Rd man/pan_query.Rd man/cts_convert.Rd man/etox_basic.Rd man/cir_query.Rd man/etox_targets.Rd man/cs_inchi_inchikey.Rd man/cs_extcompinfo.Rd man/fn_percept.Rd man/jagst.Rd man/cs_inchi_smiles.Rd man/aw_query.Rd man/get_cid.Rd man/get_etoxid.Rd man/cts_compinfo.Rd man/opsin_query.Rd man/lc50.Rd man/webchem-defunct.Rd man/is.inchikey_cs.Rd man/cs_inchikey_inchi.Rd man/is.inchikey_format.Rd man/get_wdid.Rd man/cs_csid_mol.Rd man/cs_inchikey_csid.Rd man/is.inchikey.Rd man/cts_to.Rd man/get_csid.Rd man/cts_from.Rd man/is.smiles.Rd man/webchem.Rd man/parse_mol.Rd man/etox_tests.Rd man/pp_query.Rd man/build_aw_idx.Rd man/pc_synonyms.Rd man/cs_inchi_csid.Rd man/is.cas.Rd man/cs_compinfo.Rd man/ci_query.Rd man/webchem-deprecated.Rd man/pc_prop.Rd man/cs_smiles_inchi.Rd man/ping.Rd man/aw_idx.Rd man/ppdb_parse.Rd man/cs_convert.Rd man/cs_inchi_mol.Rd man/extractors.Rd
LICENSE

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Please suggest features or report bugs with the GitHub issue tracker.

All documentation is copyright its authors; we didn't write any of that.