public void TestIronChloride()
{
var methane = smilesParser.ParseSmiles("Cl[Fe]Cl");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
VABCVolume.Calculate(methane);
}
public void TestMethaneWithExplicitHydrogens()
{
var methane = smilesParser.ParseSmiles("[H]C([H])([H])[H]");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(25.8524433266667, volume, 0.01);
}
public void TestAdeforir()
{
var methane = smilesParser.ParseSmiles("Nc1ncnc2n(CCOCP(=O)(O)O)cnc12");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(199.84, volume, 0.01);
}
public void TestSaccharin()
{
var methane = smilesParser.ParseSmiles("O=C1NS(=O)(=O)c2ccccc12");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(139.35, volume, 0.01);
}
public void TestOmeprazol()
{
var methane = smilesParser.ParseSmiles("COc2ccc1[nH]c(nc1c2)S(=O)Cc3ncc(C)c(OC)c3C");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(292.23, volume, 0.01);
}
public void TestNicotine()
{
var methane = smilesParser.ParseSmiles("CN1CCCC1c2cccnc2");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(159.9875318718, volume, 0.01);
}
public void TestBenzene()
{
var methane = smilesParser.ParseSmiles("c1ccccc1");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(81.1665316528, volume, 0.01);
}
public void TestPyrene()
{
var methane = smilesParser.ParseSmiles("c1cc2ccc3cccc4ccc(c1)c2c34");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(171.174708305067, volume, 0.01);
}
public void TestCS2()
{
var methane = smilesParser.ParseSmiles("S=C=S");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(57.5975740402667, volume, 0.01);
}
public void TestTriEthylPhosphite()
{
var methane = smilesParser.ParseSmiles("CCOP(=O)(OCC)OCC");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(167.320526666244, volume, 0.01);
}
public void TestChloroFluoro()
{
var methane = smilesParser.ParseSmiles("CC(F)(F)Cl");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(70.4946134235795, volume, 0.01);
}
public void TestAceticAcid()
{
var methane = smilesParser.ParseSmiles("CC(=O)O");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(58.0924226528555, volume, 0.01);
}
public void TestAcetonitrile()
{
var methane = smilesParser.ParseSmiles("CC#N");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(48.8722707591, volume, 0.01);
}
public void TestButane()
{
var methane = smilesParser.ParseSmiles("CCCC");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(77.7403972042667, volume, 0.01);
}
public void TestEthane()
{
var methane = smilesParser.ParseSmiles("CC");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(methane);
double volume = VABCVolume.Calculate(methane);
Assert.AreEqual(43.1484279525333, volume, 0.01);
}
