public void TestSMSD()
{
// Isomorphism ebimcs = new Isomorphism(Algorithm.VFLibMCS, true);
// ebimcs.Init(Cyclohexane, Benzene, true, true);
// ebimcs.SetChemFilters(true, true, true);
// Assert.AreEqual(1, ebimcs.GetFirstMapping().Count);
Isomorphism ebimcs1 = new Isomorphism(Algorithm.Default, true);
ebimcs1.Init(Benzene, Napthalene, true, true);
ebimcs1.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs1.GetFirstAtomMapping().Count);
ebimcs1 = new Isomorphism(Algorithm.Default, false);
ebimcs1.Init(Benzene, Napthalene, true, true);
ebimcs1.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs1.GetFirstAtomMapping().Count);
ebimcs1 = new Isomorphism(Algorithm.VFLibMCS, true);
ebimcs1.Init(Benzene, Napthalene, true, true);
ebimcs1.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs1.GetFirstAtomMapping().Count);
ebimcs1 = new Isomorphism(Algorithm.CDKMCS, true);
ebimcs1.Init(Benzene, Napthalene, true, true);
ebimcs1.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs1.GetFirstAtomMapping().Count);
ebimcs1 = new Isomorphism(Algorithm.MCSPlus, true);
ebimcs1.Init(Benzene, Napthalene, true, true);
ebimcs1.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs1.GetFirstAtomMapping().Count);
}
public void TestSMSDBondInSensitive()
{
Isomorphism ebimcs1 = new Isomorphism(Algorithm.Default, false);
ebimcs1.Init(Cyclohexane, Benzene, true, true);
ebimcs1.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs1.GetFirstAtomMapping().Count);
Isomorphism ebimcs2 = new Isomorphism(Algorithm.Default, false);
ebimcs2.Init(Benzene, Napthalene, true, true);
ebimcs2.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs2.GetFirstAtomMapping().Count);
}
public void TestGetFirstAtomMapping()
{
var sp = CDK.SmilesParser;
var target = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C");
var queryac = sp.ParseSmiles("Nc1ccccc1");
Isomorphism smsd1 = new Isomorphism(Algorithm.Default, true);
smsd1.Init(queryac, target, true, true);
smsd1.SetChemFilters(true, true, true);
Assert.IsNotNull(smsd1.GetFirstMapping());
Assert.AreEqual(7, smsd1.GetFirstAtomMapping().Count);
}
public void TestSMSDBondSensitive()
{
Isomorphism ebimcs3 = new Isomorphism(Algorithm.CDKMCS, true);
ebimcs3.Init(Cyclohexane, Benzene, true, true);
ebimcs3.SetChemFilters(false, false, false);
Assert.IsFalse(ebimcs3.IsSubgraph());
Isomorphism ebimcs4 = new Isomorphism(Algorithm.CDKMCS, true);
ebimcs4.Init(Benzene, Napthalene, true, true);
ebimcs4.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs4.GetFirstAtomMapping().Count);
Isomorphism ebimcs5 = new Isomorphism(Algorithm.VFLibMCS, true);
ebimcs5.Init(Cyclohexane, Benzene, true, true);
ebimcs5.SetChemFilters(true, true, true);
Assert.IsFalse(ebimcs5.IsSubgraph());
Isomorphism ebimcs6 = new Isomorphism(Algorithm.VFLibMCS, true);
ebimcs6.Init(Benzene, Napthalene, true, true);
ebimcs6.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs6.GetFirstAtomMapping().Count);
Isomorphism ebimcs7 = new Isomorphism(Algorithm.MCSPlus, true);
ebimcs7.Init(Cyclohexane, Benzene, true, true);
ebimcs7.SetChemFilters(true, true, true);
Assert.IsFalse(ebimcs7.IsSubgraph());
Isomorphism ebimcs8 = new Isomorphism(Algorithm.MCSPlus, true);
ebimcs8.Init(Benzene, Napthalene, true, true);
ebimcs8.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs8.GetFirstAtomMapping().Count);
}
public void TestSearchMCS()
{
try
{
var sp = new SmilesParser(ChemObjectBuilder.Instance, false);
IAtomContainer target = null;
target = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(target);
var queryac = sp.ParseSmiles("Nc1ccccc1");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(queryac);
Aromaticity.CDKLegacy.Apply(target);
Aromaticity.CDKLegacy.Apply(queryac);
Isomorphism smsd1 = new Isomorphism(Algorithm.Default, true);
smsd1.Init(queryac, target, true, true);
smsd1.SetChemFilters(true, true, true);
Assert.AreEqual(7, smsd1.GetFirstAtomMapping().Count);
Assert.AreEqual(2, smsd1.GetAllAtomMapping().Count);
Assert.IsNotNull(smsd1.GetFirstMapping());
}
catch (InvalidSmilesException ex)
{
Trace.TraceError(ex.Message);
}
}