public void ReSetTest() { string acpString1 = "C0C1 0:1(1)"; IAtomContainer ac1 = AtomContainerPrinter.FromString(acpString1, builder); AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner(); refiner.Refine(ac1); Assert.AreEqual(refiner.GetConnectivity(0, 1), 1); Assert.AreEqual(refiner.GetVertexCount(), 2); string acpString2 = "C0C1C2 0:1(2),1:2(1)"; IAtomContainer ac2 = AtomContainerPrinter.FromString(acpString2, builder); refiner.Refine(ac2); Assert.AreEqual(refiner.GetConnectivity(0, 1), 2); Assert.AreEqual(refiner.GetVertexCount(), 3); }
public void GetConnectivityTest() { string acpString = "C0C1C2C3 0:1(1),0:3(1),1:2(2),2:3(1)"; IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder); AtomDiscretePartitionRefiner refiner = new AtomDiscretePartitionRefiner(); refiner.Refine(ac); IBond bond = ac.GetBond(ac.Atoms[1], ac.Atoms[2]); int orderN = bond.Order.Numeric(); Assert.AreEqual(orderN, refiner.GetConnectivity(1, 2)); }