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webchem (version 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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Install

install.packages('webchem')

Monthly Downloads

1,092

Version

0.4.0

License

MIT + file LICENSE

Issues

Pull Requests

Stars

168

Forks

Repository

https://github.com/ropensci/webchem

Maintainer

Eduard Szcs

Last Published

April 7th, 2018

Functions in webchem (0.4.0)

cs_smiles_inchi

Convert a SMILES to InChI

extractors

Extract parts from webchem objects

cts_from

Return a list of all possible ids

is.inchikey_cs

Check if input is a valid inchikey using ChemSpider API

get_etoxid

Get ETOX ID

ping

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

cts_to

Return a list of all possible ids

is.inchikey_format

Check if input is a valid inchikey using format

pp_query

Query SRC PHYSPROP Database

extr_num

Extract a number from a string

opsin_query

OPSIN web interface

etox_tests

Get Tests from a ETOX ID

cs_inchikey_mol

Convert a InChIkey to a Molfile

parse_mol

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

pan_query

Query the PAN Pesticide database

lc50

Acute toxicity data from U.S. EPA ECOTOX

cs_inchi_smiles

Convert a InChI to SMILES

get_cid

Retrieve Pubchem Id (CID)

cs_inchikey_csid

Convert a InChIKey to CSID

get_wdid

Get Wikidata Item ID

pc_prop

Retrieve compound properties from a pubchem CID

pc_synonyms

Search synonyms in pubchem

get_csid

Retrieve ChemSpider ID

is.cas

Check if input is a valid CAS

fn_percept

Retrieve flavor percepts from www.flavornet.org

is.smiles

Check if input is a SMILES string

webchem

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

ppdb_parse

Parse a HTML source from PPDB.

jagst

Organic plant protection products in the river Jagst / Germany in 2013

wd_ident

Retrieve Indentifiers from wikidata

is.inchikey

Check if input is a valid inchikey

webchem-defunct

Defunct function(s) in the webchem package

webchem-deprecated

Deprecated function(s) in the webchem package

cs_extcompinfo

Get extended record details by ChemSpider ID

cs_inchi_csid

Convert a InChI to CSID

cts_compinfo

Get record details from Chemical Translation Service (CTS)

cts_convert

Convert Ids using Chemical Translation Service (CTS)

aw_query

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

aw_idx

Index of Alan Woods Compendium of Pesticides

cs_convert

Convert identifiers using ChemSpider

cs_csid_mol

Convert a CSID to a Molfile

cs_inchi_inchikey

Convert a InChI to InChiKey

cs_inchi_mol

Convert a InChI to Molfile

cir_query

Query Chemical Identifier Resolver

cs_compinfo

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

build_aw_idx

Function to build index

cs_inchikey_inchi

Convert a InChIKey to InChI

ci_query

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

etox_basic

Get basic information from a ETOX ID

etox_targets

Get Quality Targets from a ETOX ID

cs_prop

Get predicted chemical properties from ChemSpider