Rcpp_Rmolecule-class {Rchemcpp} | R Documentation

## 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"

### 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

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

[Package Rchemcpp version 2.18.0 Index]