Rchemcpp (version 2.10.0)

Rcpp_Rmolecule-class: Class "Rcpp_Rmolecule"

Description

This class is a Rcpp modules wrapper for the chemcpp c++ class "Molecule". It allows creating molecules from scratch or manipulating existing ones. Currently it exposes only a small fraction of functionality of the base class. Please note that only a part of the original chemcpp class "Molecule" is exposed until now.

Extends

chemcpp c++ class "Molecule"

Examples

set = new (Rmoleculeset)
mol = new (Rmolecule)
mol$addAtom("H")
set$addMoleculeCopy(mol)