Rcpp_Rmolecule-class: Class '"Rcpp_Rmolecule"'

Description Extends Methods Author(s) Examples

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"

Methods

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

Author(s)

Michael Mahr; base class written by Jean-Luc Perret and Pierre Mahe

Examples

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

Example output



Rchemcpp documentation built on May 2, 2018, 3:16 a.m.