private void SubStructureHandler()
{
VFlibSubStructureHandler subGraphTurboSearch = null;
subGraphTurboSearch = new VFlibSubStructureHandler();
if (queryMol == null)
{
subGraphTurboSearch.Set(rMol, pMol);
}
else
{
subGraphTurboSearch.Set(queryMol, pAC);
}
ClearMaps();
subGraph = subGraphTurboSearch.IsSubgraph(IsMatchBonds);
if (subGraph)
{
foreach (var e in subGraphTurboSearch.GetFirstMapping())
{
firstSolution[e.Key] = e.Value;
}
allMCS.AddRange(subGraphTurboSearch.GetAllMapping());
foreach (var e in subGraphTurboSearch.GetFirstAtomMapping())
{
firstAtomMCS[e.Key] = e.Value;
}
allAtomMCS.AddRange(subGraphTurboSearch.GetAllAtomMapping());
}
}
public virtual void TestIsSubgraph()
{
var sp = CDK.SmilesParser;
var target = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C");
var queryac = sp.ParseSmiles("Nc1ccccc1");
VFlibSubStructureHandler smsd1 = new VFlibSubStructureHandler();
MolHandler mol1 = new MolHandler(queryac, true, true);
MolHandler mol2 = new MolHandler(target, true, true);
smsd1.Set(mol1, mol2);
Assert.AreEqual(true, smsd1.IsSubgraph(true));
}
