public void TestAnyAtomAnyBondCase()
{
var sp = CDK.SmilesParser;
var target = sp.ParseSmiles("O1C=CC=C1");
var queryac = sp.ParseSmiles("C1CCCC1");
var query = QueryAtomContainerCreator.CreateAnyAtomAnyBondContainer(queryac, false);
Assert.IsTrue(uiTester.IsSubgraph(target, query), "C1CCCC1 should be a subgraph of O1C=CC=C1");
Assert.IsTrue(uiTester.IsIsomorph(target, query), "C1CCCC1 should be a isomorph of O1C=CC=C1");
}
private void AddTemplateMol(IAtomContainer mol)
{
templates.Add(mol);
var query = QueryAtomContainerCreator.CreateAnyAtomAnyBondContainer(mol, false);
queries.Add(query);
for (int i = 0; i < mol.Atoms.Count; i++)
{
query.Atoms[i].Point3D = mol.Atoms[i].Point3D;
}
patterns.Add(Pattern.CreateSubstructureFinder(query));
}
public void TestFirstArgumentMustNotBeAnQueryAtomContainer()
{
var sp = CDK.SmilesParser;
var target = sp.ParseSmiles("O1C=CC=C1");
var queryac = sp.ParseSmiles("C1CCCC1");
var query = QueryAtomContainerCreator.CreateAnyAtomAnyBondContainer(queryac, false);
try
{
uiTester.IsSubgraph(query, target);
Assert.Fail("The UniversalIsomorphism should check when the first arguments is a QueryAtomContainer");
}
catch (Exception)
{
// OK, it must Assert.fail!
}
}
internal static QueryAtomContainer[] MakeQueries(params string[] smiles)
{
return(smiles.Select(n => QueryAtomContainerCreator.CreateAnyAtomAnyBondContainer(CDK.SmilesParser.ParseSmiles(n), false)).ToArray());
}
