public void TestSet_IAtomContainer_IAtomContainer()
{
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");
MCSPlusHandler smsd1 = new MCSPlusHandler();
MolHandler mol1 = new MolHandler(queryac, true, true);
MolHandler mol2 = new MolHandler(target, true, true);
smsd1.Set(mol1, mol2);
smsd1.SearchMCS(true);
Assert.IsNotNull(smsd1.GetFirstMapping());
}
public void TestSet_MolHandler_MolHandler()
{
var sp = CDK.SmilesParser;
var target1 = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C");
var queryac = sp.ParseSmiles("Nc1ccccc1");
MolHandler source = new MolHandler(queryac, true, true);
MolHandler target = new MolHandler(target1, true, true);
MCSPlusHandler instance = new MCSPlusHandler();
instance.Set(source, target);
instance.SearchMCS(true);
Assert.IsNotNull(instance.GetFirstMapping());
}
[TestMethod(), Ignore()] // Failing but not going to be fixed
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);
MCSPlusHandler smsd1 = new MCSPlusHandler();
MolHandler mol1 = new MolHandler(queryac, true, true);
MolHandler mol2 = new MolHandler(target, true, true);
smsd1.Set(mol1, mol2);
smsd1.SearchMCS(true);
Assert.IsNotNull(smsd1.GetFirstMapping());
Assert.AreEqual(4, smsd1.GetAllMapping().Count);
}
public override void TestSearchMCS()
{
try
{
var sp = CDK.SmilesParser;
IAtomContainer target = null;
target = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C");
IAtomContainer queryac = null;
queryac = sp.ParseSmiles("Nc1ccccc1");
MCSPlusHandler smsd1 = new MCSPlusHandler();
MolHandler mol1 = new MolHandler(queryac, true, true);
MolHandler mol2 = new MolHandler(target, true, true);
smsd1.Set(mol1, mol2);
smsd1.SearchMCS(true);
Assert.IsNotNull(smsd1.GetFirstMapping());
}
catch (InvalidSmilesException ex)
{
Trace.TraceError(ex.Message);
}
}
