gatherPubChem {RMassBank} | R Documentation

## Retrieve supplemental annotation data from Pubchem

### Description

Retrieves annotation data for a compound from the internet service Pubchem based on the inchikey generated by babel or Cactus

### Usage

    gatherPubChem(key)

### Arguments

`key` | An Inchi-Key

### Details

The data retrieved is the Pubchem CID, a synonym from the Pubchem database, the IUPAC name (using the preferred if available) and a Chebi link

### Value

Returns a list with 4 slots: `PcID` The Pubchem CID `Synonym` An arbitrary synonym for the compound name `IUPAC` A IUPAC-name (preferred if available) `Chebi` The identification number of the chebi database

### Author(s)

Erik Mueller

### References

Pubchem REST: https://pubchem.ncbi.nlm.nih.gov/pug_rest/PUG_REST.html Chebi: http://www.ebi.ac.uk/chebi

### See Also

`mbWorkflow`

### Examples

    # Gather data for compound ID 131
    ## Not run: gatherPubChem("QEIXBXXKTUNWDK-UHFFFAOYSA-N")

[Package RMassBank version 3.0.0 Index]