getCtsRecord {RMassBank} | R Documentation

## 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.)

### 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 <stravsmi@eawag.ch>

### 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)

[Package RMassBank version 3.0.0 Index]