50% off: Unlimited data and AI learning.
State of Data and AI Literacy Report 2025
Learn R Programming
⚠️There's a newer version (1.3.0) of this package.Take me there.

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.

Copy Link

Version

Install

install.packages('webchem')

Monthly Downloads

874

Version

0.1.0.0

License

MIT + file LICENSE

Issues

49

Pull Requests

6

Stars

171

Forks

44

Maintainer

Eduard Szcs

Last Published

March 3rd, 2016

Functions in webchem (0.1.0.0)

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