smiles2sdf {ChemmineR} | R Documentation

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

### Description

Accepts a named vector or `SMIset` of SMILES (Simplified Molecular Input Line Entry Specification) strings and returns its equivalent as an `SDFset` container.

This function runs in two modes. If ChemmineOB is available then it will use OpenBabel to convert all the given smiles into an SDFset with 2D coordinates. Otherwise the compound is submitted to the ChemMine Tools web service for conversion with the Open Babel Open Source Chemistry Toolbox. In this case only the first element will be used since this is a very slow operation.

### Usage

    	smiles2sdf(smiles)

### Arguments

`smiles` | A named vector of SMILES strings. The names will be used to name the SDF objects.

### Value

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

### 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:
    ## convert to sdf
    data(smisample)
    (sdf <- smiles2sdf(smisample[1:4]))

    ## End(Not run)

[Package ChemmineR version 3.36.0 Index]