public void TestPropellane() { IAtomContainer propellane = AbstractSignatureTest.MakePropellane(); SignatureQuotientGraph qGraph = new SignatureQuotientGraph(propellane); CheckParameters(qGraph, 2, 2, 1); }
public void TestPropellane() { string expectedA = "[C]([C]([C,0])[C]([C,0])[C]([C,0])[C,0])"; string expectedB = "[C]([C]([C,2][C,1][C,0])[C,2]([C,1][C,0]))"; IAtomContainer mol = AbstractSignatureTest.MakePropellane(); string signature = this.CanonicalStringFromMolecule(mol); Assert.AreEqual(expectedA, signature); string fullExpected = "2" + expectedA + " + 3" + expectedB; string fullSignature = FullStringFromMolecule(mol); Assert.AreEqual(fullExpected, fullSignature); }