sdf2smiles: 'SDFset' to 'character' Convert 'SDFset' to SMILES...

In girke-lab/ChemmineR: Cheminformatics Toolkit for R

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)

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