Get extended record details by ChemSpider ID
Get extended info from ChemSpider, see https://www.chemspider.com/
cs_extcompinfo(csid, token, verbose = TRUE, ...)
csid |
character, ChemSpider ID. |
token |
character; security token. |
verbose |
logical; should a verbose output be printed on the console? |
... |
currently not used. |
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'
A security token is needed. Please register at RSC https://www.rsc.org/rsc-id/register for a security token. Please respect the Terms & conditions https://www.rsc.org/help-legal/legal/terms-conditions/.
use cs_compinfo to retrieve standard inchikey.
get_csid to retrieve ChemSpider IDs,
cs_compinfo for extended compound information.
## Not run:
token <- "<redacted>"
csid <- get_csid("Triclosan")
cs_extcompinfo(csid, token)
csids <- get_csid(c('Aspirin', 'Triclosan'))
cs_compinfo(csids)
## End(Not run)Please choose more modern alternatives, such as Google Chrome or Mozilla Firefox.