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);
}
/// <summary>
/// Singleton template instance, mainly useful for aligning molecules.
/// </summary>
/// <remarks>
/// If the template does not have coordinates an error is thrown.
/// For safety we clone the molecule.
/// </remarks>
/// <param name="template">the molecule</param>
/// <returns>new template handler</returns>
public static TemplateHandler CreateSingleton(IAtomContainer template)
{
var handler = new TemplateHandler();
var copy = (IAtomContainer)template.Clone();
handler.AddMolecule(copy);
return(handler);
}