sdf2smiles {ChemmineR} | R Documentation

## `SDFset` to `character` Convert `SDFset` to SMILES (`character`)

### Description

Accepts compounds in an `SDFset` container and returns the corresponding SMILES (Simplified Molecular Input Line Entry Specification) strings as `SMIset` object. If ChemineOB is available then OpenBabel for the format conversion. Otherwise the compound is submitted to the ChemMine Tools web service for conversion with the Open Babel Open Source Chemistry Toolbox. If the input object contains multiple items, only the first is converted.

### Usage

    	sdf2smiles(sdf)

### Arguments

`sdf` | A `SDFset` object which containing the given compounds

### Value

`character` | for details see ?"character"

### Author(s)

Tyler Backman, Kevin Horan

### References

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

Open Babel: http://openbabel.org

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

### Examples

    ## Not run:
    ## get a sample compound
    data(sdfsample); sdfset <- sdfsample[1]
    ## convert to smiles
    (smiles <- sdf2smiles(sdfset))
    as.character(smiles)

    ## End(Not run)

[Package ChemmineR version 3.40.0 Index]