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));
}