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); } }