public void BadConfigurationOrder() { IAtom a0 = new Mock <IAtom>().Object; IAtom a1 = new Mock <IAtom>().Object; IAtom a2 = new Mock <IAtom>().Object; IAtom a3 = new Mock <IAtom>().Object; IAtom a4 = new Mock <IAtom>().Object; IAtom a5 = new Mock <IAtom>().Object; var dummy = new TrigonalBipyramidal(a0, new IAtom[] { a1, a2, a3, a4, a5 }, 32); }
public void TooManyCarriers() { IAtom a0 = new Mock <IAtom>().Object; IAtom a1 = new Mock <IAtom>().Object; IAtom a2 = new Mock <IAtom>().Object; IAtom a3 = new Mock <IAtom>().Object; IAtom a4 = new Mock <IAtom>().Object; IAtom a5 = new Mock <IAtom>().Object; IAtom a6 = new Mock <IAtom>().Object; var dummy = new TrigonalBipyramidal(a0, new IAtom[] { a1, a2, a3, a4, a5, a6 }, 1); }
public void Normalize() { SmilesParser smipar = CDK.SmilesParser; var mol = smipar.ParseSmiles("C[As@TB3](Cl)(Cl)(C)Cl"); var se = mol.StereoElements.First(); Assert.IsInstanceOfType(se, typeof(TrigonalBipyramidal)); Assert.AreEqual(3, se.Configure.Order()); TrigonalBipyramidal tb = (TrigonalBipyramidal)se; TrigonalBipyramidal tbNorm = tb.Normalize(); Assert.IsTrue(Compares.AreDeepEqual( new[] { mol.Atoms[0], mol.Atoms[2], mol.Atoms[3], mol.Atoms[5], mol.Atoms[4], }, tbNorm.Carriers)); }