pubchemSmilesSearch: PubChem Similarity (Fingerprint) SMILES Search

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

PubChem Similarity (Fingerprint) SMILES Search

Description

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.

Usage

pubchemSmilesSearch(smiles)

Arguments

smiles

A SMIset object which contains one compound, or a SMILES string

Value

SDFset

for details see ?"SDFset-class"

Author(s)

Kevin Horan

References

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

Examples

## Not run: 
## get a sample compound
data(sdfsample); sdfset <- sdfsample[2]
## search a compound on PubChem
compounds <- pubchemSmilesSearch(sdfset)
## End(Not run)

girke-lab/ChemmineR documentation built on July 28, 2023, 10:36 a.m.