public void ResetTest() { string acpString1 = "C0C1C2 0:1(1),1:2(1)"; IAtomContainer ac1 = AtomContainerPrinter.FromString(acpString1, builder); BondDiscretePartitionRefiner refiner = new BondDiscretePartitionRefiner(); refiner.Refine(ac1); Assert.AreEqual(refiner.GetConnectivity(0, 1), 1); Assert.AreEqual(refiner.GetVertexCount(), 2); string acpString2 = "C0C1C2 0:1(1),0:2(1),1:2(1)"; IAtomContainer ac2 = AtomContainerPrinter.FromString(acpString2, builder); refiner.Refine(ac2); Assert.AreEqual(refiner.GetConnectivity(0, 2), 1); Assert.AreEqual(refiner.GetVertexCount(), 3); }
public void GetVertexCountTest() { string acpString = "C0C1C2C3 0:1(1),0:3(1),1:2(1),2:3(1)"; IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder); BondDiscretePartitionRefiner refiner = new BondDiscretePartitionRefiner(); refiner.Refine(ac); Assert.AreEqual(ac.Atoms.Count, refiner.GetVertexCount()); }