public void TestGetSubgraphAtomsMapsIAtomContainer() { int[] result1 = { 6, 5, 7, 8, 0 }; int[] result2 = { 3, 4, 2, 1, 0 }; var mol = TestMoleculeFactory.MakeIndole(); var frag1 = TestMoleculeFactory.MakePyrrole(); AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol); AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(frag1); Aromaticity.CDKLegacy.Apply(mol); Aromaticity.CDKLegacy.Apply(frag1); var list = uiTester.GetSubgraphAtomsMaps(mol, frag1).ToReadOnlyList(); var first = list[0]; for (int i = 0; i < first.Count; i++) { var rmap = first[i]; Assert.AreEqual(rmap.Id1, result1[i]); Assert.AreEqual(rmap.Id2, result2[i]); } }