pubchemSmilesSearch {ChemmineR} | R Documentation |
Accepts one SMILE string or SMIset
container
and performs a PubChem fingerprint search, returning
hits in an SDFset
container. If the input object
contains multiple items, only the first is used as a query.
pubchemSmilesSearch(smiles)
smiles |
A |
SDFset |
for details see ?"SDFset-class" |
Kevin Horan
PubChem PUG REST: https://pubchem.ncbi.nlm.nih.gov/pug_rest/PUG_REST_Tutorial.html
SMILES Format: http://en.wikipedia.org/wiki/Chemical_file_format#SMILES
## Not run: ## get a sample compound data(sdfsample); sdfset <- sdfsample[2] ## search a compound on PubChem compounds <- pubchemSmilesSearch(sdfset) ## End(Not run)