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webchem (version 0.1.0.0)
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
926
Version
0.1.0.0
License
MIT + file LICENSE
Issues
47
Pull Requests
6
Stars
156
Forks
40
Repository
https://github.com/ropensci/webchem
Maintainer
Eduard Szcs
Last Published
March 3rd, 2016
Functions in webchem (0.1.0.0)
Search functions
cs_extcompinfo
Get extended record details by ChemSpider ID
cts_compinfo
Get record details from Chemical Translation Service (CTS)
build_aw_idx
Function to build index
aw_idx
Index of Alan Woods Compendium of Pesticides
aw_query
Query http://www.alanwood.net/pesticides
cs_convert
Convert identifiers using ChemSpider
cs_csid_mol
Convert a CSID to a Molfile
cs_smiles_inchi
Convert a SMILES to InChI
cs_inchi_mol
Convert a InChI to Molfile
cs_inchi_inchikey
Convert a InChI to InChiKey
is.cas
Check if input is a valid CAS
get_wdid
Get Wikidata Item ID
ci_query
Retrieve information from ChemIDPlus
http://chem.sis.nlm.nih.gov/chemidplus
pc_synonyms
Search synonyms in pubchem
extractors
Extract parts from webchem objects
etox_targets
Get Quality Targets from a ETOX ID
parse_mol
Parse Molfile (as returned by chemspider) into a R-object.
webchem-deprecated
Deprecated function(s) in the webchem package
pc_prop
Retrieve compound properties from a pubchem CID
webchem-defunct
Defunct function(s) in the webchem package
get_cid
Retrieve Pubchem Id (CID)
ppdb_parse
Parse a HTML source from PPDB.
cs_inchi_csid
Convert a InChI to CSID
is.inchikey_format
Check if input is a valid inchikey using format
etox_basic
Get basic information from a ETOX ID
pp_query
Query SRC PHYSPROP Database
lc50
Acute toxicity data from U.S. EPA ECOTOX
cts_convert
Convert Ids using Chemical Translation Service (CTS)
is.inchikey_cs
Check if input is a valid inchikey using ChemSpider API
cts_to
Return a list of all possible ids
opsin_query
OPSIN web interface
is.inchikey
Check if input is a valid inchikey
cs_inchikey_inchi
Convert a InChIKey to InChI
cir_query
Query Chemical Identifier Resolver
get_etoxid
Get ETOX ID
etox_tests
Get Tests from a ETOX ID
extr_num
Extract a number from a string
cs_inchikey_csid
Convert a InChIKey to CSID
cts_from
Return a list of all possible ids
pan_query
Query the PAN Pesticide database
jagst
Organic plant protection products in the river Jagst / Germany in 2013
cs_compinfo
Get record details (CSID, StdInChIKey, StdInChI, SMILES) by ChemSpider ID
cs_inchi_smiles
Convert a InChI to SMILES
webchem
webchem: An R package to retrieve chemical information from the web.
wd_ident
Retrieve Indentifiers from wikidata
cs_prop
Get predicted chemical properties from ChemSpider
is.smiles
Check if input is a SMILES string
cs_inchikey_mol
Convert a InChIkey to a Molfile
get_csid
Retrieve ChemSpider ID