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));
}