public void TestSMSDAdpAtpSubgraph()
{
var sp = CDK.SmilesParser;
string adp = "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O";
string atp = "NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O";
var mol1 = sp.ParseSmiles(adp);
var mol2 = sp.ParseSmiles(atp);
ExtAtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol1);
ExtAtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol2);
// Calling the main algorithm to perform MCS cearch
Aromaticity.CDKLegacy.Apply(mol1);
Aromaticity.CDKLegacy.Apply(mol2);
bool bondSensitive = true;
bool removeHydrogen = true;
bool stereoMatch = true;
bool fragmentMinimization = true;
bool energyMinimization = true;
Isomorphism comparison = new Isomorphism(Algorithm.Default, bondSensitive);
comparison.Init(mol1, mol2, removeHydrogen, true);
comparison.SetChemFilters(stereoMatch, fragmentMinimization, energyMinimization);
// Get modified Query and Target Molecules as Mappings will correspond to these molecules
Assert.IsTrue(comparison.IsSubgraph());
Assert.AreEqual(2, comparison.GetAllMapping().Count);
Assert.AreEqual(27, comparison.GetFirstMapping().Count);
}
public void TestSMSDChemicalFilters()
{
Isomorphism ebimcs = new Isomorphism(Algorithm.Default, false);
ebimcs.Init(Cyclohexane, Benzene, true, true);
ebimcs.SetChemFilters(true, true, true);
Assert.AreEqual(12, ebimcs.GetAllMapping().Count);
Assert.IsTrue(ebimcs.IsSubgraph());
}
public void TestSMSDChemicalFilters()
{
Isomorphism ebimcs1 = new Isomorphism(Algorithm.Default, true);
ebimcs1.Init(Napthalene, Benzene, true, true);
ebimcs1.SetChemFilters(true, true, true);
Assert.AreEqual(6, ebimcs1.GetAllMapping().Count);
Assert.IsFalse(ebimcs1.IsSubgraph());
}
public void TestGetAllMapping()
{
var sp = new SmilesParser(ChemObjectBuilder.Instance, false);
var target = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C");
var queryac = sp.ParseSmiles("Nc1ccccc1");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(target);
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.IsNotNull(smsd1.GetFirstMapping());
Assert.AreEqual(2, smsd1.GetAllMapping().Count);
}
public void TestSingleMappingTesting()
{
var sp = CDK.SmilesParser;
var atomContainer = sp.ParseSmiles("C");
IAtomContainer mol2 = Create4Toluene();
ExtAtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol2);
Aromaticity.CDKLegacy.Apply(mol2);
bool bondSensitive = false;
bool removeHydrogen = true;
bool stereoMatch = false;
bool fragmentMinimization = false;
bool energyMinimization = false;
Isomorphism comparison = new Isomorphism(Algorithm.Default, bondSensitive);
comparison.Init(atomContainer, mol2, removeHydrogen, true);
comparison.SetChemFilters(stereoMatch, fragmentMinimization, energyMinimization);
Assert.IsTrue(comparison.IsSubgraph());
Assert.AreEqual(7, comparison.GetAllMapping().Count);
}