\name{SDFstr-class} \Rdversion{1.1} \docType{class} \alias{SDFstr-class} \alias{[,SDFstr-method} \alias{[[,SDFstr-method} \alias{[[<-,SDFstr-method} \alias{[<-,SDFstr-method} \alias{coerce,character,SDFstr-method} \alias{coerce,list,SDFstr-method} \alias{coerce,SDFstr,list-method} \alias{coerce,SDFstr,SDFset-method} \alias{length,SDFstr-method} \alias{sdfstr2list,SDFstr-method} \alias{sdfstr2list<-,SDFstr-method} \alias{show,SDFstr-method} \title{Class "SDFstr"} \description{ List-like container for storing one or many molecules from an SD (or MOL) file. Each component of an \code{SDFstr} object stores the SD data line by line from a single molecule in a character vector. The \code{SDFstr} class is an intermediate container to import SD files into the more important \code{SDFset} object or to export the data back from an \code{SDFset} container to a valid SD file. } \section{Objects from the Class}{ Objects can be created by calls of the form \code{new("SDFstr", ...)}. %% ~~ describe objects here ~~ } \section{Slots}{ \describe{ \item{\code{a}:}{Object of class \code{"list"} with \code{character} components} } } \section{Methods}{ \describe{ \item{[}{\code{signature(x = "SDFstr")}: subsetting of class with bracket operator } \item{[[}{\code{signature(x = "SDFstr")}: returns single component as character vector} \item{[[<-}{\code{signature(x = "SDFstr")}: replacement method for single \code{SDFstr} component} \item{[<-}{\code{signature(x = "SDFstr")}: replacement method for several \code{SDFstr} components} \item{coerce}{\code{signature(from = "character", to = "SDFstr")}: \code{as(character, "SDFstr")} } \item{coerce}{\code{signature(from = "list", to = "SDFstr")}: \code{as(list, "SDFstr")}} \item{coerce}{\code{signature(from = "SDF", to = "SDFstr")}: \code{as(sdf, "SDFstr")}} \item{coerce}{\code{signature(from = "SDFset", to = "SDFstr")}: \code{as(sdfset, "SDFstr")}} \item{coerce}{\code{signature(from = "SDFstr", to = "list")}: \code{as(sdfstr, "list")}} \item{coerce}{\code{signature(from = "SDFstr", to = "SDFset")}: \code{as(sdfstr, "SDFset")}} \item{length}{\code{signature(x = "SDFstr")}: returns length of \code{SDFstr}} \item{sdfstr2list}{\code{signature(x = "SDFstr")}: accessor method to return \code{SDFstr} as \code{list}} \item{sdfstr2list<-}{\code{signature(x = "SDFstr")}: replacement method for several \code{SDFstr} components } \item{show}{\code{signature(object = "SDFstr")}: prints summary of \code{SDFstr}} } } \references{ SDF format definition: http://www.symyx.com/downloads/public/ctfile/ctfile.jsp } \author{ Thomas Girke } \seealso{ Related classes: SDFset, AP, APset Import function: read.SDFstr("some_SDF_file") } \examples{ showClass("SDFstr") ## Instances of SDFstr class data(sdfsample); sdfset <- sdfsample sdfstr <- as(sdfset, "SDFstr") sdfstr[1:4] # print summary of container content sdfstr[[1]] # returns character vector ## Import: sdfstr <- read.SDFstr("some_SDF_file") ## Export: write.SDF(sdfstr, "some_file.sdf") } \keyword{classes}