public void ElementContributingOneElectronRejectWhenNoDoubleBond()
{
int[] cycle = new int[] { 0, 1, 2, 3, 4, 5, 0 };
int[] contr = new int[] { 1, 1, 1, 1, 1, 1 };
int[] dbs = new int[] { 1, 0, 3, -1, 5, 4 };
Assert.IsFalse(MmffAromaticTypeMapping.IsAromaticRing(cycle, contr, dbs, new bool[contr.Length]));
}
public void PyrroleIsAromatic()
{
int[] cycle = new int[] { 0, 1, 2, 3, 4, 0 };
int[] contr = new int[] { 2, 1, 1, 1, 1 };
int[] dbs = new int[] { -1, 2, 1, 4, 3 };
bool[] arom = new bool[contr.Length];
Assert.IsTrue(MmffAromaticTypeMapping.IsAromaticRing(cycle, contr, dbs, arom));
}
public void ExocyclicDoubleBondsBreakAromaticity()
{
int[] cycle = new int[] { 0, 1, 2, 3, 4, 5, 0 };
int[] contr = new int[] { 1, 1, 1, 1, 1, 1, 1, 1 };
int[] dbs = new int[] { 1, 0, 6, 7, 5, 4 };
bool[] arom = new bool[contr.Length];
Assert.IsFalse(MmffAromaticTypeMapping.IsAromaticRing(cycle, contr, dbs, arom));
}
public void BenzeneIsAromatic()
{
int[] cycle = new int[] { 0, 1, 2, 3, 4, 5, 0 };
int[] contr = new int[] { 1, 1, 1, 1, 1, 1 };
int[] dbs = new int[] { 1, 0, 3, 2, 5, 4 };
bool[] arom = new bool[contr.Length];
Assert.IsTrue(MmffAromaticTypeMapping.IsAromaticRing(cycle, contr, dbs, arom));
}
public void DelocaiIsedExocyclicDoubleBondsMaintainAromaticity()
{
int[] cycle = new int[] { 0, 1, 2, 3, 4, 5, 0 };
int[] contr = new int[] { 1, 1, 1, 1, 1, 1, 1, 1 };
int[] dbs = new int[] { 1, 0, 6, 7, 5, 4 };
bool[] arom = new bool[contr.Length];
arom[2] = arom[3] = arom[6] = arom[7] = true; // adjacent ring is aromatic
Assert.IsTrue(MmffAromaticTypeMapping.IsAromaticRing(cycle, contr, dbs, arom));
}
