public void ExplicitHydrogensIonsAreIncluded() { var m = Smi("[H+]"); var mask = Canon.TerminalHydrogens(m, GraphUtil.ToAdjList(m)); Assert.IsTrue(Compares.AreEqual(new bool[] { false }, mask)); }
public void MolecularHydrogensAreNotIncluded() { var m = Smi("[H][H]"); var mask = Canon.TerminalHydrogens(m, GraphUtil.ToAdjList(m)); Assert.IsTrue(Compares.AreEqual(new bool[] { true, true }, mask)); }
public void TerminalExplicitHydrogensAreNotIncluded() { var m = Smi("C/C=C(/C)C[H]"); var mask = Canon.TerminalHydrogens(m, GraphUtil.ToAdjList(m)); Assert.IsTrue(Compares.AreEqual(new bool[] { false, false, false, false, false, true }, mask)); }