OEChem - C++ Theory Manual Version 1.3.1

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2.2 Reusing Molecules

OEChem also provides a mechanism for reusing an OEMolBase. For example, when processing multiple sequentially molecules in a database, instead of requiring a new molecule to be allocated and destroyed for each entry, the OEMolBase::Clear method can be used to reset a molecule to its initial (empty) state.

The following program demonstrates calling the Clear() method of our molecule. Note that the Clear() in the example below is not required as the molecule is already initialized by the implicit constructor. The code below does demonstrate that the OEMol behaves like an OEMolBase allowing it to be used with any of OEChem's OEMolBase methods or functions.

#include "oechem.h"

using namespace OEChem;

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

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				OEChem - C++ Theory Manual Version 1.3.1

Previous: 2.1 Creating and Destroying Up: 2. Manipulating Molecules Next: 2.3 Creating a Molecule

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Documentation released on July 30, 2004.