public static bool IsCanonicallyLabelled(Molecule molecule)
{
return(new MoleculeSignature(molecule).IsCanonicallyLabelled());
}
public MoleculeSignature(Molecule molecule)
: this(molecule, InvariantType.String)
{
}
public MoleculeSignature(Molecule molecule, InvariantType invariantType)
: base(" + ")
{
this.molecule = molecule;
this.invariantType = invariantType;
}
public void TestSixcageCanonicalIsUnique()
{
Molecule molecule = MoleculeFactory.SixCage();
this.CheckCanonicalIsUnique(molecule);
}
public void TestMethaneIsCanonicallyUnique()
{
Molecule molecule = MoleculeFactory.Methane();
this.CheckCanonicalIsUnique(molecule);
}
public void TestPseudopropellaneCanonicalIsUnique()
{
Molecule molecule = MoleculeFactory.Pseudopropellane();
this.CheckCanonicalIsUnique(molecule);
}
public void TestMethylCyclobutaneCanonicalIsUnique()
{
Molecule molecule = MoleculeFactory.MethylatedCyclobutane();
this.CheckCanonicalIsUnique(molecule);
}
public void TestHexagonCanonicalIsUnique()
{
Molecule molecule = MoleculeFactory.SixCycle();
this.CheckCanonicalIsUnique(molecule);
}
public void TestPentagonCanonicalIsUnique()
{
Molecule molecule = MoleculeFactory.FiveCycle();
this.CheckCanonicalIsUnique(molecule);
}
public void TestSquareCanonicalIsUnique()
{
Molecule molecule = MoleculeFactory.FourCycle();
this.CheckCanonicalIsUnique(molecule);
}
public void TestTriangleCanonicalIsUnique()
{
Molecule molecule = MoleculeFactory.ThreeCycle();
this.CheckCanonicalIsUnique(molecule);
}
public void TestFiveStarCanonicalUnique()
{
Molecule molecule = MoleculeFactory.FiveStar();
this.CheckCanonicalIsUnique(molecule);
}
