public void TestBasicQueryAtomContainer()
{
var sp = CDK.SmilesParser;
var atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride
var SMILESquery = sp.ParseSmiles("CC"); // acetic acid anhydride
var query = QueryAtomContainerCreator.CreateBasicQueryContainer(SMILESquery);
Assert.IsTrue(CDKMCS.IsSubgraph(atomContainer, query, true));
}
static void Main()
{
#region
SmilesParser sp = new SmilesParser();
IAtomContainer atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride
IAtomContainer SMILESquery = sp.ParseSmiles("CC"); // acetic acid anhydride
IQueryAtomContainer query = QueryAtomContainerCreator.CreateBasicQueryContainer(SMILESquery);
bool isSubstructure = CDKMCS.IsSubgraph(atomContainer, query, true);
#endregion
}
public void TestAnyAtomAnyBondCase()
{
var sp = CDK.SmilesParser;
var target = sp.ParseSmiles("O1C=CC=C1");
var queryac = sp.ParseSmiles("C1CCCC1");
var query = QueryAtomContainerCreator.CreateAnyAtomAnyBondContainer(queryac, false);
Assert.IsTrue(CDKMCS.IsSubgraph(target, query, true), "C1CCCC1 should be a subgraph of O1C=CC=C1");
Assert.IsTrue(CDKMCS.IsIsomorph(target, query, true), "C1CCCC1 should be a isomorph of O1C=CC=C1");
}
public void TestIsIsomorph_IAtomContainer_IAtomContainer()
{
var ac1 = builder.NewAtomContainer();
ac1.Atoms.Add(builder.NewAtom("C"));
var ac2 = builder.NewAtomContainer();
ac2.Atoms.Add(builder.NewAtom("C"));
Assert.IsTrue(CDKMCS.IsIsomorph(ac1, ac2, true));
Assert.IsTrue(CDKMCS.IsSubgraph(ac1, ac2, true));
}
public void TestFirstArgumentMustNotBeAnQueryAtomContainer()
{
var sp = CDK.SmilesParser;
var target = sp.ParseSmiles("O1C=CC=C1");
var queryac = sp.ParseSmiles("C1CCCC1");
var query = QueryAtomContainerCreator.CreateAnyAtomAnyBondContainer(queryac, false);
try
{
CDKMCS.IsSubgraph(query, target, true);
Assert.Fail("The UniversalIsomorphism should check when the first arguments is a QueryAtomContainer");
}
catch (Exception)
{
// OK, it must Assert.fail!
}
}
public void Test2()
{
var mol = TestMoleculeFactory.MakeAlphaPinene();
var frag1 = TestMoleculeFactory.MakeCyclohexane(); // no double bond in ring
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(frag1);
Aromaticity.CDKLegacy.Apply(mol);
Aromaticity.CDKLegacy.Apply(frag1);
if (standAlone)
{
Console.Out.WriteLine("Cyclohexane is a subgraph of alpha-Pinen: " + CDKMCS.IsSubgraph(mol, frag1, true));
}
else
{
Assert.IsTrue(!CDKMCS.IsSubgraph(mol, frag1, true));
}
}
public void TestItself()
{
var smiles = "C1CCCCCCC1CC";
var query = QueryAtomContainerCreator.CreateAnyAtomContainer(CDK.SmilesParser.ParseSmiles(smiles), true);
var ac = CDK.SmilesParser.ParseSmiles(smiles);
if (standAlone)
{
Console.Out.WriteLine("AtomCount of query: " + query.Atoms.Count);
Console.Out.WriteLine("AtomCount of target: " + ac.Atoms.Count);
}
bool matched = CDKMCS.IsSubgraph(ac, query, true);
if (standAlone)
{
Console.Out.WriteLine("QueryAtomContainer matched: " + matched);
}
if (!standAlone)
{
Assert.IsTrue(matched);
}
}
public void Test3()
{
var mol = TestMoleculeFactory.MakeIndole();
var frag1 = TestMoleculeFactory.MakePyrrole();
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(frag1);
var adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(mol);
adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(frag1);
Aromaticity.CDKLegacy.Apply(mol);
Aromaticity.CDKLegacy.Apply(frag1);
if (standAlone)
{
Console.Out.WriteLine("Pyrrole is a subgraph of Indole: " + CDKMCS.IsSubgraph(mol, frag1, true));
}
else
{
Assert.IsTrue(CDKMCS.IsSubgraph(mol, frag1, true));
}
}
