getCtsRecord {RMassBank} | R Documentation |
Retrieves a complete CTS record from the InChI key.
getCtsRecord(key)
key |
The InChI key. |
Returns a list with all information from CTS: inchikey,
inchicode, formula, exactmass
contain single values. synonyms
contains
an unordered list of scored synonyms (type, name, score
, where type
indicates either a normal name or a specific IUPAC name, see below).
externalIds
contains an unordered list of identifiers of the compound in
various databases (name, value
, where name
is the database name and
value
the identifier in that database.)
Currently, the CTS results are still incomplete; the name scores are all 0, formula and exact mass return zero.
Michele Stravs, Eawag <stravsmi@eawag.ch>
Chemical Translation Service: http://cts.fiehnlab.ucdavis.edu
data <- getCtsRecord("UHOVQNZJYSORNB-UHFFFAOYSA-N") # show all synonym "types" types <- unique(unlist(lapply(data$synonyms, function(i) i$type))) ## Not run: print(types)