public void TestRemoveMolecule() { Debug.WriteLine("***TestRemoveMolecule***"); bool itIsInThere = false; TemplateHandler th = new TemplateHandler(); IAtomContainer mol = TestMoleculeFactory.MakeAlphaPinene(); sdg.Molecule = mol; sdg.GenerateCoordinates(); mol = sdg.Molecule; var smiles = "C1=C(C)C2CC(C1)C2(C)(C)"; var smilesMol = sp.ParseSmiles(smiles); itIsInThere = th.MapTemplates(smilesMol); Debug.WriteLine($"Alpha-Pinene found by templateMapper: {itIsInThere}"); Assert.IsFalse(itIsInThere); th.AddMolecule(mol); Debug.WriteLine("now adding template for alpha-Pinen and trying again."); itIsInThere = th.MapTemplates(smilesMol); Debug.WriteLine($"Alpha-Pinene found by templateMapper: {itIsInThere}"); Assert.IsTrue(itIsInThere); Debug.WriteLine("now removing template for alpha-Pinen again and trying again."); th.RemoveMolecule(mol); itIsInThere = th.MapTemplates(smilesMol); Debug.WriteLine($"Alpha-Pinene found by templateMapper: {itIsInThere}"); Assert.IsFalse(itIsInThere); }
public void TestOtherBondOrder() { bool itIsInThere = false; TemplateHandler th = new TemplateHandler(); IAtomContainer mol = TestMoleculeFactory.MakeSteran(); itIsInThere = th.MapTemplates(mol); Assert.IsTrue(itIsInThere); mol.Bonds[0].Order = BondOrder.Double; itIsInThere = th.MapTemplates(mol); Assert.IsTrue(itIsInThere); }
public void TestOtherElements() { bool itIsInThere = false; TemplateHandler th = new TemplateHandler(); IAtomContainer mol = TestMoleculeFactory.MakeSteran(); itIsInThere = th.MapTemplates(mol); Assert.IsTrue(itIsInThere); mol.Atoms[0].Symbol = "N"; itIsInThere = th.MapTemplates(mol); Assert.IsTrue(itIsInThere); }
public void TestDetection() { TemplateHandler th = new TemplateHandler(); var smiles = "CC12C3(C6CC6)C4(C)C1C5(C(CC)C)C(C(CC)C)2C(C)3C45CC(C)C"; var mol = sp.ParseSmiles(smiles); Assert.IsTrue(th.MapTemplates(mol)); }