public void TestMatchInherited()
{
try
{
var builder = Silent.ChemObjectBuilder.Instance;
var c1 = new SymbolQueryAtom(builder.NewAtom("C"));
var c2 = new SymbolAndChargeQueryAtom(builder.NewAtom("C"));
var c = TestMoleculeFactory.MakeAlkane(2);
var query1 = new QueryAtomContainer();
query1.Atoms.Add(c1);
query1.Atoms.Add(c2);
query1.Bonds.Add(new NCDK.Isomorphisms.Matchers.OrderQueryBond(c1, c2, BondOrder.Single));
Assert.IsTrue(uiTester.IsSubgraph(c, query1));
var query = new QueryAtomContainer();
query.Atoms.Add(c1);
query.Atoms.Add(c2);
query.Bonds.Add(new AnyOrderQueryBond(c1, c2, BondOrder.Single));
Assert.IsTrue(uiTester.IsSubgraph(c, query));
}
catch (CDKException exception)
{
Assert.Fail(exception.Message);
}
}
public void TestSMARTS()
{
var sp = new SmilesParser();
var atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride
var query = new QueryAtomContainer();
var atom1 = new NCDK.Isomorphisms.Matchers.SMARTS.AnyAtom();
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.IsTrue(uiTester.IsSubgraph(atomContainer, query));
}
public void TestStrictSMARTS()
{
IChemObjectBuilder builder = ChemObjectBuilder.Instance;
var sp = new SmilesParser(builder);
var atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C"); // acetic acid anhydride
var query = new QueryAtomContainer(builder);
var atom1 = new SymbolQueryAtom(builder)
{
Symbol = "N"
};
var atom2 = new SymbolQueryAtom(builder)
{
Symbol = "C"
};
query.Atoms.Add(atom1);
query.Atoms.Add(atom2);
query.Bonds.Add(new NCDK.Isomorphisms.Matchers.OrderQueryBond(atom1, atom2, BondOrder.Double, builder));
Assert.IsFalse(uiTester.IsSubgraph(atomContainer, query));
}
public void TestSFBug1708336()
{
var atomContainer = builder.NewAtomContainer();
atomContainer.Atoms.Add(builder.NewAtom("C"));
atomContainer.Atoms.Add(builder.NewAtom("C"));
atomContainer.Atoms.Add(builder.NewAtom("N"));
atomContainer.AddBond(atomContainer.Atoms[0], atomContainer.Atoms[1], BondOrder.Single);
atomContainer.AddBond(atomContainer.Atoms[1], atomContainer.Atoms[2], BondOrder.Single);
var query = new QueryAtomContainer();
var a1 = new SymbolQueryAtom()
{
Symbol = "C"
};
var a2 = new Isomorphisms.Matchers.SMARTS.AnyAtom();
var b1 = new OrderQueryBond(a1, a2, BondOrder.Single);
var a3 = new SymbolQueryAtom()
{
Symbol = "C"
};
var b2 = new OrderQueryBond(a2, a3, BondOrder.Single);
query.Atoms.Add(a1);
query.Atoms.Add(a2);
query.Atoms.Add(a3);
query.Bonds.Add(b1);
query.Bonds.Add(b2);
var list = CDKMCS.GetSubgraphMaps(atomContainer, query, true);
Assert.IsTrue(list.Count == 0);
}
