public void AdenineElementCount()
{
var freq = RingBondOffsetComparator.CountLightElements(TestMoleculeFactory.MakeAdenine());
Assert.AreEqual(5, freq[6]);
Assert.AreEqual(5, freq[7]);
}
public void RingSizePriority()
{
Assert.AreEqual(0, RingBondOffsetComparator.SizePreference(6));
Assert.AreEqual(1, RingBondOffsetComparator.SizePreference(5));
Assert.AreEqual(2, RingBondOffsetComparator.SizePreference(7));
Assert.AreEqual(3, RingBondOffsetComparator.SizePreference(4));
Assert.AreEqual(4, RingBondOffsetComparator.SizePreference(3));
}
public void HighAtomicNoElementCount()
{
IAtomContainer container = TestMoleculeFactory.MakeBenzene();
container.Atoms[0].AtomicNumber = 34;
container.Atoms[0].Symbol = "Se";
int[] freq = RingBondOffsetComparator.CountLightElements(container);
Assert.AreEqual(5, freq[6]);
}
public void BenzeneDoubleBondCount()
{
Assert.AreEqual(3, RingBondOffsetComparator.CountNumberOfDoubleBonds(TestMoleculeFactory.MakeBenzene()));
}
public void MacroCycle()
{
Assert.AreEqual(8, RingBondOffsetComparator.SizePreference(8));
Assert.AreEqual(10, RingBondOffsetComparator.SizePreference(10));
Assert.AreEqual(20, RingBondOffsetComparator.SizePreference(20));
}
public void InvalidRingSize()
{
RingBondOffsetComparator.SizePreference(2);
}
public void BenzeneElementCount()
{
int[] freq = RingBondOffsetComparator.CountLightElements(TestMoleculeFactory.MakeBenzene());
Assert.AreEqual(6, freq[6]);
}
