RMassBank (version 2.0.0)

getCtsRecord: Retrieve information from CTS

Description

Retrieves a complete CTS record from the InChI key.

Usage

getCtsRecord(key)

Arguments

key

The InChI key.

Value

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.)

References

Chemical Translation Service: http://cts.fiehnlab.ucdavis.edu

Examples

data <- getCtsRecord("UHOVQNZJYSORNB-UHFFFAOYSA-N")
# show all synonym "types"
types <- unique(unlist(lapply(data$synonyms, function(i) i$type)))
## Not run: print(types)