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

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

A security token is neeeded. Please register at RSC https://www.rsc.org/rsc-id/register for a security token. Please respect the Terms & conditions http://www.rsc.org/help-legal/legal/terms-conditions/.

use cs_compinfo to retrieve standard inchikey.

Author(s)

Eduard Szoecs, eduardszoecs@gmail.com

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)

Results