Rcpp_Rmolecule-class {Rchemcpp} | R Documentation |
"Rcpp_Rmolecule"
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.
chemcpp c++ class "Molecule"
writeSD(...)
:Write molecule to sd file
linkAtoms(...)
:Create a bond between two atoms; Atom index is zero-based
addAtom(...)
:Add an atom by specifying its character symbol
listStringDescriptors(...)
:Return a vector of all string descriptors of the molecule
getStringDescriptorValue(...)
:Return the value of one string descriptor
getStringDescriptorUnit(...)
:Return the unit of one string descriptor
getStringDescriptorComment(...)
:Return the comment of one string descriptor
setStringDescriptor(...)
:Create or replace a string descriptor of the molecule by specifying the name, value, unit and comment
deleteStringDescriptor(...)
:Delete one string descriptor from the molecule
Michael Mahr; base class written by Jean-Luc Perret and Pierre Mahe
set = new (Rmoleculeset) mol = new (Rmolecule) mol$addAtom("H") set$addMoleculeCopy(mol)