public void TestTripleBond()
{
var container = SMARTSParser.Parse("C#C");
Assert.AreEqual(2, container.Atoms.Count);
Assert.AreEqual(1, container.Bonds.Count);
IBond bond = container.Bonds[0];
Assert.IsTrue(bond is OrderQueryBond);
OrderQueryBond qBond = (OrderQueryBond)bond;
Assert.AreEqual(BondOrder.Triple, qBond.Order);
}
public void TestDoubleBond()
{
var container = SMARTSParser.Parse("C=C", ChemObjectBuilder.Instance);
Assert.AreEqual(2, container.Atoms.Count);
Assert.AreEqual(1, container.Bonds.Count);
IBond bond = container.Bonds[0];
Assert.IsTrue(bond is OrderQueryBond);
OrderQueryBond qBond = (OrderQueryBond)bond;
Assert.AreEqual(BondOrder.Double, qBond.Order);
}
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);
}