public override void TestSearchMCS() { var sp = CDK.SmilesParser; IAtomContainer target = null; try { target = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C"); } catch (InvalidSmilesException ex) { Trace.TraceError(ex.Message); } IAtomContainer queryac = null; try { queryac = sp.ParseSmiles("Nc1ccccc1"); } catch (InvalidSmilesException ex) { Trace.TraceError(ex.Message); } VFlibMCSHandler smsd1 = new VFlibMCSHandler(); 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_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"); VFlibMCSHandler smsd1 = new VFlibMCSHandler(); 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); VFlibMCSHandler instance = new VFlibMCSHandler(); instance.Set(source, target); instance.SearchMCS(true); Assert.IsNotNull(instance.GetFirstMapping()); }
public void TestGetAllMapping() { 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"); var smsd1 = new VFlibMCSHandler(); var mol1 = new MolHandler(queryac, true, true); var mol2 = new MolHandler(target, true, true); smsd1.Set(mol1, mol2); smsd1.SearchMCS(true); Assert.IsNotNull(smsd1.GetFirstMapping()); Assert.AreEqual(4, smsd1.GetAllMapping().Count); }
public void TestSet_String_String() { string molfile = "NCDK.Data.MDL.decalin.mol"; string queryfile = "NCDK.Data.MDL.decalin.mol"; IAtomContainer query = new AtomContainer(); IAtomContainer target = new AtomContainer(); var ins = ResourceLoader.GetAsStream(molfile); var reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict); reader.Read(query); ins = ResourceLoader.GetAsStream(queryfile); reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict); reader.Read(target); VFlibMCSHandler smsd1 = new VFlibMCSHandler(); MolHandler mol1 = new MolHandler(query, true, true); MolHandler mol2 = new MolHandler(target, true, true); smsd1.Set(mol1, mol2); smsd1.SearchMCS(true); Assert.IsNotNull(smsd1.GetFirstMapping()); }