\name{smiles2sdf} \alias{smiles2sdf} %- Also NEED an '\alias' for EACH other topic documented here. \title{ Convert SMILES (\code{character}) to \code{SDFset} } \description{ Accepts one compound as a SMILES string (Simplified Molecular Input Line Entry Specification) and returns it's equivalent as an \code{SDFset} container. The compound is submitted to the ChemMine Tools web service for conversion with the Open Babel Open Source Chemistry Toolbox. } \usage{ smiles2sdf(smiles) } %- maybe also 'usage' for other objects documented here. \arguments{ \item{smiles}{ A \code{character} object which contains one SMILES string } } \value{ \item{SDFset}{ for details see ?"SDFset-class"} } \references{ Chemmine web service: http://chemmine.ucr.edu Open Babel: http://openbabel.org SMILES Format: http://en.wikipedia.org/wiki/Chemical_file_format#SMILES } \author{ Tyler Backman } \examples{ \dontrun{ ## convert to sdf sdf <- smiles2sdf("CC(=O)OC1=CC=CC=C1C(=O)O\tname")} } \keyword{ utilities }