public void TestSetMMFF94Parameters()
{
forceFieldConfigurator.SetMMFF94Parameters();
Assert.IsNotNull(forceFieldConfigurator.GetParameterSet());
var atomtypeList = forceFieldConfigurator.AtomTypes;
IAtomType atomtype4 = atomtypeList[4];
Assert.AreEqual("CO2M", atomtype4.AtomTypeName);
Assert.AreEqual(6, (int)atomtype4.AtomicNumber);
Assert.AreEqual(3, (int)atomtype4.FormalNeighbourCount);
Assert.AreEqual(12, (int)atomtype4.MassNumber);
}
