public void TestBug2846213()
{
var filename = "NCDK.Data.MDL.bug2846213.mol";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict);
ChemFile chemFile = (ChemFile)reader.Read((ChemObject) new ChemFile());
IAtomContainer ac = ChemFileManipulator.GetAllAtomContainers(chemFile).First();
long[] morganNumbers = MorganNumbersTools.GetMorganNumbers(ac);
Assert.IsFalse(morganNumbers[7] == morganNumbers[8]);
}
public void TestPhenylamine()
{
// This is an array with the expected Morgan Numbers for a-pinene
string[] reference = { "C-457", "C-428", "C-325", "C-354", "C-325", "C-428", "N-251" };
IAtomContainer mol = TestMoleculeFactory.MakePhenylAmine();
string[] morganNumbers = MorganNumbersTools.GetMorganNumbersWithElementSymbol(mol);
Assert.AreEqual(reference.Length, morganNumbers.Length);
for (int f = 0; f < morganNumbers.Length; f++)
{
//Debug.WriteLine(morganNumbers[f]);
Assert.AreEqual(reference[f], morganNumbers[f]);
}
}
public void TestGetMorganNumbers_IAtomContainer()
{
// This is an array with the expected Morgan Numbers for a-pinene
long[] reference = { 28776, 17899, 23549, 34598, 31846, 36393, 9847, 45904, 15669, 15669 };
IAtomContainer mol = TestMoleculeFactory.MakeAlphaPinene();
long[] morganNumbers = MorganNumbersTools.GetMorganNumbers(mol);
Assert.AreEqual(reference.Length, morganNumbers.Length);
for (int f = 0; f < morganNumbers.Length; f++)
{
//Debug.WriteLine(morganNumbers[f]);
Assert.AreEqual(reference[f], morganNumbers[f]);
}
}
