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); } }