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webchem (version 0.0.4.0)

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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Version

Install

install.packages('webchem')

Monthly Downloads

1,178

Version

0.0.4.0

License

MIT + file LICENSE

Issues

49

Pull Requests

7

Stars

168

Forks

44

Maintainer

Eduard Szcs

Last Published

December 9th, 2015

Functions in webchem (0.0.4.0)

cir

Query Chemical Identifier Resolver
cid_compinfo

Retrieve compound information from pubchem CID
cs_inchi_smiles

Convert a InChI to SMILES
cs_inchi_csid

Convert a InChI to CSID
cs_inchi_inchikey

Convert a InChI to InChiKey
cs_extcompinfo

Get extended record details by ChemSpider ID
cs_csid_mol

Convert a CSID to a Molfile
is.cas

Check if input is a valid CAS
cs_convert

Convert identifiers using ChemSpider
cs_inchikey_csid

Convert a InChIKey to CSID
cs_inchikey_inchi

Convert a InChIKey to InChI
pan

Query the PAN Pesticide database
cts_convert

Convert Ids using Chemical Translation Service (CTS)
parse_mol

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

Retrieve ChemSpider ID
cs_smiles_inchi

Convert a SMILES to InChI
ppdb_buildidx

Query PPDB search index
etox_tests

Get Tests from a ETOX ID
cs_inchi_mol

Convert a InChI to Molfile
cs_inchikey_mol

Convert a InChIkey to a Molfile
is.inchikey

Check if input is a valid inchikey
webchem-deprecated

Deprecated function(s) in the webchem package
ppdb

Query the ppdb for information
physprop

Query SRC PHYSPROP Database
get_etoxid

Get ETOX ID
cts_compinfo

Get record details from Chemical Translation Service (CTS)
get_cid

Retrieve Pubchem Id (CID)
chemid

Retrieve information from ChemIDPlus http://chem.sis.nlm.nih.gov/chemidplus/name/triclosan
cs_compinfo

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

Get basic information from a ETOX ID
webchem-defunct

Defunct function(s) in the webchem package
alanwood

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

PPDB search index
is.inchikey_cs

Check if input is a valid inchikey using ChemSpider API
extr_num

Extract a number from a string
etox_targets

Get Quality Targets from a ETOX ID