Rchemcpp (version 2.10.0)

Rcpp_Rmoleculeset-class: Class "Rcpp_Rmoleculeset"

Description

This class is a Rcpp modules wrapper for the chemcpp c++ class "MoleculeSet". It allows reading molecule-files and computing simple comparison-matrices. When calling the function "setComparisonSet" however, the argument object is copied (instead of storing a reference). Please note that only a part of the original chemcpp class "MoleculeSet" is exposed until now.

Extends

chemcpp c++ class "MoleculeSet"

Examples

sdfolder <- system.file("extdata",package="Rchemcpp")
sdf <- list.files(sdfolder,full.names=TRUE,pattern="small")
set <- new(Rmoleculeset)
set$addSD(sdf, FALSE)