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));
}
