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); }