public void MakeEdgeTest_tripleBond() { MoleculeFromSignatureBuilder builder = new MoleculeFromSignatureBuilder(CDK.Builder); builder.MakeGraph(); builder.MakeVertex("C"); builder.MakeVertex("C"); builder.MakeEdge(0, 1, "C", "C", "#"); IAtomContainer product = builder.GetAtomContainer(); Assert.AreEqual(2, product.Atoms.Count); Assert.AreEqual(1, product.Bonds.Count); Assert.AreEqual(BondOrder.Triple, product.Bonds[0].Order); }
public void MakeEdgeTest_aromaticBond() { MoleculeFromSignatureBuilder builder = new MoleculeFromSignatureBuilder(CDK.Builder); builder.MakeGraph(); builder.MakeVertex("C"); builder.MakeVertex("C"); builder.MakeEdge(0, 1, "C", "C", "p"); IAtomContainer product = builder.GetAtomContainer(); Assert.AreEqual(2, product.Atoms.Count); Assert.AreEqual(1, product.Bonds.Count); IBond bond = product.Bonds[0]; Assert.AreEqual(BondOrder.Single, bond.Order); Assert.IsTrue(bond.IsAromatic); }
public void MakeVertexTest() { MoleculeFromSignatureBuilder builder = new MoleculeFromSignatureBuilder(CDK.Builder); builder.MakeGraph(); builder.MakeVertex("C"); IAtomContainer product = builder.GetAtomContainer(); Assert.AreEqual(1, product.Atoms.Count); }