static void Main()
{
UniversalIsomorphismTester universalIsomorphismTester = new UniversalIsomorphismTester();
#region
SmilesParser sp = new SmilesParser();
IAtomContainer atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride
IAtomContainer SMILESquery = sp.ParseSmiles("CC"); // ethylene
IQueryAtomContainer query = QueryAtomContainerCreator.CreateBasicQueryContainer(SMILESquery);
bool isSubstructure = universalIsomorphismTester.IsSubgraph(atomContainer, query);
#endregion
}
void Main()
{
UniversalIsomorphismTester universalIsomorphismTester = null;
#region 1
SmilesParser sp = new SmilesParser();
IAtomContainer atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C");
QueryAtomContainer query = SMARTSParser.Parse("C*C");
bool queryMatch = universalIsomorphismTester.IsSubgraph(atomContainer, query);
#endregion
#region 2
SMARTSParser parser = new SMARTSParser(new StringReader("C*C"));
ASTStart start = parser.Start();
#endregion
}
public void TestStrictSMARTS()
{
var sp = new SmilesParser();
var atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride
var query = new QueryAtomContainer();
var atom1 = new SymbolQueryAtom()
{
Symbol = "N"
};
var atom2 = new SymbolQueryAtom()
{
Symbol = "C"
};
query.Atoms.Add(atom1);
query.Atoms.Add(atom2);
query.Bonds.Add(new NCDK.Isomorphisms.Matchers.OrderQueryBond(atom1, atom2, BondOrder.Double));
Assert.IsFalse(uiTester.IsSubgraph(atomContainer, query));
}
public void TestIsSubgraphIAtomContainerIAtomContainer()
{
var mol = TestMoleculeFactory.MakeAlphaPinene();
var frag1 = TestMoleculeFactory.MakeCyclohexene(); //one double bond in ring
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(frag1);
Aromaticity.CDKLegacy.Apply(mol);
Aromaticity.CDKLegacy.Apply(frag1);
if (standAlone)
{
Console.Out.WriteLine("Cyclohexene is a subgraph of alpha-Pinene: " + uiTester.IsSubgraph(mol, frag1));
}
else
{
Assert.IsTrue(uiTester.IsSubgraph(mol, frag1));
}
}
