public void Test3DSim2()
{
var ac1 = LoadMolecule("NCDK.Data.MDL.sim3d1.sdf");
var ac2 = LoadMolecule("NCDK.Data.MDL.sim3d2.sdf");
var sim = DistanceMoment.Calculate(ac1, ac2);
Assert.AreEqual(0.24962, sim, 0.00001);
}
public void Test3DSim1()
{
var filename = "NCDK.Data.MDL.sim3d1.sdf";
var ac = LoadMolecule(filename);
var sim = DistanceMoment.Calculate(ac, ac);
Assert.AreEqual(1.0000, sim, 0.00001);
}
