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)); }