webchem: Chemical Information from the Web

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

AuthorEduard Szöcs [aut, cre], Daniel Muench [ctb], Johannes Ranke [ctb]
Date of publication2016-11-18 22:19:45
MaintainerEduard Szöcs <eduardszoecs@gmail.com>
LicenseMIT + file LICENSE
Version0.1.1.1
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

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
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

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

Questions? Problems? Suggestions? or email at ian@mutexlabs.com.

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

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