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);
}
public void TestGenerateMoments()
{
var filename = "NCDK.Data.MDL.sim3d1.sdf";
var ac = LoadMolecule(filename);
var expected = new double[] { 3.710034f, 1.780116f, 0.26535583f, 3.7945938f, 2.2801101f, 0.20164771f, 7.1209f,
9.234152f, -0.49032924f, 6.6067924f, 8.89391f, -0.048539735f };
var actual = DistanceMoment.GenerateMoments(ac);
// no assertArrayEquals 4.5
for (int i = 0; i < expected.Length; i++)
{
Assert.AreEqual(expected[i], actual[i], 0.000001);
}
}
