2.1 Creating and Destroying Molecules

OEChem molecules use C++ constructors and destructors, allowing them to be defined and used much like normal variables. The example, below represents the smallest possible OEChem program. This creates a molecule called mol when main is run, and destroys it automatically when the program finishes.

#include "oechem.h"

using namespace OEChem;

int main()
{
  OEMol mol;
  return 0;
}

By using C++ constructors and destructors there is no need to explicitly call a function to allocate and initialize the molecule, and also no need to explicitly destroy it when we're done.

Of course, there may be times when it is necessary to create and destroy molecules dynamically. This is possible using C++'s new and delete operators to allocate a molecule.

#include "oechem.h"

using namespace OEChem;

int main()
{
  OEMol *ptr;

  ptr = new OEMol;
  delete ptr;
  return 0;
}

				OEChem - C++ Theory Manual Version 1.3.1

				OEChem - C++ Theory Manual Version 1.3.1