Get extended record details by ChemSpider ID

Get extended info from ChemSpider, see https://www.chemspider.com/

Usage

cs_extcompinfo(csid, token, verbose = getOption("verbose"), ...)

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'

Note

An API key is needed. Register at https://developer.rsc.org/ for an API key. for a security token.

Terms and Conditions: https://developer.rsc.org/terms

use cs_compinfo to retrieve standard inchikey.

See also

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

Examples

if (FALSE) { # \dontrun{
token <- "<redacted>"
csid <- get_csid("Triclosan")
cs_extcompinfo(csid, token)

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