/// <summary> /// </summary> /// <param name="set">The collection of IAtomContainer objects</param> /// <seealso cref="AtomContainerSetManipulator"/> /// <returns>The total formal charge on the collection of molecules</returns> public static double GetTotalFormalCharge(IChemObjectSet <IAtomContainer> set) { return(AtomContainerSetManipulator.GetTotalFormalCharge(set)); }
public void TestGetTotalFormalCharge_IAtomContainerSet() { var charge = AtomContainerSetManipulator.GetTotalFormalCharge(som); Assert.AreEqual(-1.0, charge, 0.000001); }