public void PropertiesTest()
{
var m = Chem.MolFromSmiles("N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O");
var p = QED.CreateProperties(m);
Assert.AreEqual(337.045, p[MW], 0.01);
Assert.AreEqual(-0.55833, p[ALOGP], 0.01);
Assert.AreEqual(6, p[HBA]);
Assert.AreEqual(5, p[HBD]);
Assert.AreEqual(173.33, p[PSA], 0.01);
Assert.AreEqual(7, p[ROTB]);
Assert.AreEqual(1, p[AROM]);
Assert.AreEqual(3, p[ALERTS]);
p = QED.CreateProperties(m.AddHs());
Assert.AreEqual(337.045, p[MW], 0.01);
Assert.AreEqual(-0.55833, p[ALOGP], 0.01);
Assert.AreEqual(6, p[HBA]);
Assert.AreEqual(5, p[HBD]);
Assert.AreEqual(173.33, p[PSA], 0.01);
Assert.AreEqual(7, p[ROTB]);
Assert.AreEqual(1, p[AROM]);
Assert.AreEqual(3, p[ALERTS]);
}
