Rchemcpp (version 2.10.0)

createRMolecule: createRMolecule

Description

Creates an \"Rmolecule\" from an atom-vector and a bond-matrix

Usage

createRMolecule(atoms, bonds)

Arguments

atoms

A vector containing the symbol names of all atoms in the molecule

bonds

A matrix with the same number of rows and columns as the atoms-vector containing the type of bonds between the atoms

Value

an instance of "molecule"

Examples

m <- createRMolecule(c("C","C"),matrix(c(0,3,3,0),nrow=2))