gatherPubChem {RMassBank} | R Documentation |
Retrieves annotation data for a compound from the internet service Pubchem based on the inchikey generated by babel or Cactus
gatherPubChem(key)
key |
An Inchi-Key |
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
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
Erik Mueller
Pubchem REST: https://pubchem.ncbi.nlm.nih.gov/pug_rest/PUG_REST.html Chebi: http://www.ebi.ac.uk/chebi
# Gather data for compound ID 131 ## Not run: gatherPubChem("QEIXBXXKTUNWDK-UHFFFAOYSA-N")