webchem (version 0.4.0)

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

Description

Get record details from ChemspiderId (CSID), see https://www.chemspider.com/

Usage

cs_compinfo(csid, token, verbose = TRUE, ...)

Arguments

csid

character, ChemSpider ID.

token

character; security token.

verbose

logical; should a verbose output be printed on the console?

...

currently not used.

Value

a data.frame with 5 colums csid (ChemSpider ID), inchi, inchikey, smiles, source_url and the query

See Also

get_csid to retrieve ChemSpider IDs, cs_extcompinfo for extended compound information.

Examples

# NOT RUN {
# Fails because no TOKEN is included
token <- '<YOUR-SECURITY-TOKEN>'
csid <- get_csid("Triclosan", token = token)
cs_compinfo(csid, token)

csids <- get_csid(c('Aspirin', 'Triclosan'), token = token)
cs_compinfo(csids, token = token)
# }