getCtsRecord: Retrieve information from CTS

In sneumann/RMassBank: Workflow to process tandem MS files and build MassBank records

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.)

Note

Currently, the CTS results are still incomplete; the name scores are all 0, formula and exact mass return zero.

Author(s)

Michele Stravs, Eawag <[e-mail]>

References

Chemical Translation Service: https://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)

sneumann/RMassBank documentation built on Oct. 20, 2020, 3:19 p.m.