pubchemSmilesSearch {ChemmineR} | R Documentation

## 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)

[Package ChemmineR version 3.32.1 Index]