public void NeighboursInBlockForMultipleBondsIgnoringBondOrders() { string acpString = "C0C1C2C3C4 0:1(1),0:2(2),0:3(1),1:4(1),2:4(1),3:4(2)"; IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder); AtomRefinable refinable = new AtomRefinable(ac, false, true); IInvariant invariant = refinable.NeighboursInBlock(Set(1, 2), 0); Assert.IsTrue(invariant is IntegerInvariant); Assert.AreEqual(new IntegerInvariant(2), invariant); }
public void NeighboursInBlockForSingleBonds() { string acpString = "C0C1C2C3 0:1(1),0:3(1),1:2(1),2:3(1)"; IAtomContainer ac = AtomContainerPrinter.FromString(acpString, builder); AtomRefinable refinable = new AtomRefinable(ac); IInvariant invariant = refinable.NeighboursInBlock(Set(0, 2), 1); Assert.IsTrue(invariant is IntegerInvariant); Assert.AreEqual(new IntegerInvariant(2), invariant); }