/// <param name="maxIterations">Number of maximum iterations</param>
public SigmaElectronegativityDescriptor(IAtomContainer container, int maxIterations = int.MaxValue)
{
this.clonedContainer = (IAtomContainer)container.Clone();
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(this.clonedContainer);
electronegativity = new Electronegativity();
if (maxIterations != int.MaxValue)
{
electronegativity.MaxIterations = maxIterations;
}
this.container = container;
}
