public void TestBasicInvariants_ethanol()
{
var m = Smi("CCO");
long[] exp = new long[] { 1065731, 1082114, 541697 };
long[] act = Canon.BasicInvariants(m, ToAdjList(m));
Assert.IsTrue(Compares.AreEqual(exp, act));
}
public void TestBasicInvariantsPhenol()
{
var m = Smi("OC1=CC=CC=C1");
long[] exp = new long[] { 541697, 836352, 819969, 819969, 819969, 819969, 819969 };
long[] act = Canon.BasicInvariants(m, ToAdjList(m));
Assert.IsTrue(Compares.AreEqual(exp, act));
}
public void CanonicallyLabelCaffeineWithExplicitHydrogenRepresentation()
{
var m = Smi("[H]C1=NC2=C(N1C([H])([H])[H])C(=O)N(C(=O)N2C([H])([H])[H])C([H])([H])[H]");
var labels = Canon.Label(m, GraphUtil.ToAdjList(m));
Assert.IsTrue(Compares.AreEqual(
new long[] { 1, 14, 13, 16, 18, 19, 22, 2, 3, 4, 15, 11, 20, 17, 12, 21, 24, 8, 9, 10, 23, 5, 6, 7 },
labels));
}
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
}
public void AtomComparatorLabelling()
{
var m = Smi("c1ccccc1O");
var labels = Canon.Label(m, GraphUtil.ToAdjList(m), new AtomNumberComparer());
for (int i = 0; i < labels.Length; i++)
{
m.Atoms[i].SetProperty(CDKPropertyName.AtomAtomMapping, (int)labels[i]);
}
Assert.AreEqual("[CH:4]1=[CH:2][CH:1]=[CH:3][CH:5]=[C:6]1[OH:7]", SmiGen(m));
var labels2 = Canon.Label(m, GraphUtil.ToAdjList(m), new AtomNumberComparer2());
for (int i = 0; i < labels.Length; i++)
{
m.Atoms[i].SetProperty(CDKPropertyName.AtomAtomMapping, (int)labels2[i]);
}
Assert.AreEqual("[CH:5]1=[CH:3][CH:2]=[CH:4][CH:6]=[C:7]1[OH:1]", SmiGen(m));
}
