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());
}
