public void CheckCanonicalIsUnique(Molecule molecule)
{
Console.Out.WriteLine("isUnique?" + molecule);
AtomPermutor permutor = new AtomPermutor(molecule);
string canonicalStringForm = null;
bool isUnique = true;
bool atLeastOneCanonicalExample = false;
MoleculeSignature initialMolSig = new MoleculeSignature(molecule);
if (initialMolSig.IsCanonicallyLabelled())
{
atLeastOneCanonicalExample = true;
canonicalStringForm = initialMolSig.ReconstructCanonicalEdgeString();
}
foreach (Molecule permutation in permutor)
{
MoleculeSignature molSig = new MoleculeSignature(permutation);
if (molSig.IsCanonicallyLabelled())
{
string stringForm = molSig.ReconstructCanonicalEdgeString();
if (canonicalStringForm == null)
{
canonicalStringForm = stringForm;
atLeastOneCanonicalExample = true;
}
else
{
if (canonicalStringForm.Equals(stringForm))
{
continue;
}
else
{
// not unique if there is more than one string form
isUnique = false;
break;
}
}
}
}
Assert.IsTrue(isUnique, "Canonical example is not unique");
Assert.IsTrue(atLeastOneCanonicalExample, "No canonical example");
}
public void ChoTest()
{
Molecule mol = new Molecule();
mol.AddAtom("C");
mol.AddAtom("H");
mol.AddAtom("O");
mol.AddSingleBond(0, 1);
mol.AddSingleBond(0, 2);
MoleculeSignature firstSig = new MoleculeSignature(mol, InvariantType.Integer);
string firstSigString = firstSig.ToCanonicalString();
Console.Out.WriteLine(firstSigString);
AtomPermutor permutor = new AtomPermutor(mol);
foreach (Molecule pMol in permutor)
{
MoleculeSignature pSig = new MoleculeSignature(pMol, InvariantType.Integer);
string pSigString = pSig.ToCanonicalString();
Console.Out.WriteLine(pSigString);
}
}
