Get Compounds from PubChem by Id
The function getIds accepts one or more numeric PubChem
compound ids and downloads the corresponding compounds from PubChem
Power User Gateway (PUG) returning results in an SDFset
container. The ChemMine Tools web service is used as an intermediate, to
translate queries from plain HTTP POST to a PUG SOAP query.
Fetch 2 compounds from PubChem:
compounds <- getIds(c(111,123))
compounds
Search a SMILES Query in PubChem
The function searchString accepts one SMILES string
(Simplified Molecular Input Line Entry Specification) and performs a
>0.95 similarity PubChem fingerprint search, returning the hits in an
SDFset container. The ChemMine Tools web service is
used as an intermediate, to translate queries from plain HTTP POST to a
PubChem Power User Gateway (PUG) query.
Search a SMILES string on PubChem:
compounds <- searchString("CC(=O)OC1=CC=CC=C1C(=O)O") compounds
Search an SDF Query in PubChem
The function searchSim performs a PubChem similarity
search just like searchString, but accepts a query in
an SDFset container. If the query contains more than
one compound, only the first is searched.
Search an SDFset container on PubChem:
data(sdfsample);
sdfset <- sdfsample[1]
compounds <- searchSim(sdfset)
compounds