public void LenthionineSymmetry()
{
var m = Smi("C1SSCSSS1");
long[] labels = Canon.Symmetry(m, GraphUtil.ToAdjList(m));
Assert.IsTrue(Compares.AreEqual(new long[] { 6, 4, 4, 6, 2, 1, 2 }, labels));
}
public void PhenolSymmetry()
{
var m = Smi("OC1=CC=CC=C1");
long[] symmetry = Canon.Symmetry(m, GraphUtil.ToAdjList(m));
Assert.IsTrue(Compares.AreEqual(new long[] { 1, 7, 5, 3, 2, 3, 5 }, symmetry));
}
public void ExplicitHydrogensOfEthanolHaveSymmetry()
{
var m = Smi("C([H])([H])C([H])([H])O");
var symmetry = Canon.Symmetry(m, GraphUtil.ToAdjList(m));
Assert.IsTrue(Compares.AreEqual(new long[] { 6, 1, 1, 7, 3, 3, 5 }, symmetry));
}
public void ExplicitHydrogensDoNotAffectHeavySymmetry()
{
var m = Smi("CC=C(C)C[H]");
var symmetry = Canon.Symmetry(m, GraphUtil.ToAdjList(m));
Assert.IsTrue(Compares.AreEqual(new long[] { 4, 2, 3, 5, 5, 1 }, symmetry));
}
public void Main()
{
#region
IAtomContainer m = TestMoleculeFactory.MakeAlphaPinene();
int[][] g = GraphUtil.ToAdjList(m);
// obtain canon labelling
long[] canon_labels = Canon.Label(m, g);
// obtain symmetry classes
long[] symmetry_labels = Canon.Symmetry(m, g);
#endregion
}
