webchem (version 0.1.0.0)

cs_extcompinfo: Get extended record details by ChemSpider ID

Description

Get extended info from Chemspider, see http://www.chemspider.com/

Usage

cs_extcompinfo(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 entries: 'csid', 'mf' (molecular formula), 'smiles', 'inchi' (non-standard), 'inchikey' (non-standard), 'average_mass', 'mw' (Molecular weight), 'monoiso_mass' (MonoisotopicMass), 'nominal_mass', 'alogp', 'xlogp', 'common_name' and 'source_url'

See Also

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

Examples

## Not run: 
# # Fails because no TOKEN is included
# token <- '<YOUR-SECURITY-TOKEN>'
# # convert CAS to CSID
# csid <- get_csid("Triclosan", token = token)
# cs_extcompinfo(csid, token)
# 
# csids <- get_csid(c('Aspirin', 'Triclosan'), token = token)
# cs_compinfo(csids, token = token)
# ## End(Not run)