searchString-deprecated {ChemmineR} | R Documentation

## PubChem Similarity (Fingerprint) SMILES Search

### Description

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.

### Usage

    searchString(smiles)

### Arguments

`smiles` | A `character` object which contains one SMILES string

### Value

`SDFset` | for details see ?"SDFset-class"

### Author(s)

Tyler Backman

### References

PubChem PUG SOAP: http://pubchem.ncbi.nlm.nih.gov/pug_soap/pug_soap_help.html

Chemmine web service: http://chemmine.ucr.edu

PubChem help: http://pubchem.ncbi.nlm.nih.gov/search/help_search.html

SMILES Format: http://en.wikipedia.org/wiki/Chemical_file_format#SMILES

### Examples

    ## Not run:
    ## search a compound on PubChem
    compounds <- searchString("CC(=O)OC1=CC=CC=C1C(=O)O")
    ## End(Not run)

[Package ChemmineR version 3.39.2 Index]