//Function is called by the main program and serves as a starting point for the comparision procedure.
public override void SearchMCS(bool bondTypeMatch)
{
SingleMapping singleMapping = new SingleMapping();
IReadOnlyList <IReadOnlyDictionary <IAtom, IAtom> > mappings = null;
try
{
if (this.smartSource == null)
{
mappings = singleMapping.GetOverLaps(source, target, removeHydrogen);
}
else
{
mappings = singleMapping.GetOverLaps(smartSource, target, removeHydrogen);
}
}
catch (CDKException ex)
{
Trace.TraceError(ex.Message);
}
SetAllAtomMapping(mappings);
SetAllMapping(mappings);
SetFirstMapping();
SetFirstAtomMapping();
//SetStereoScore();
}
public void TestGetOverLaps()
{
IAtom atomSource = new Atom("R");
IAtom atomTarget = new Atom("R");
IAtomContainer source = new AtomContainer();
source.Atoms.Add(atomSource);
IAtomContainer target = new AtomContainer();
target.Atoms.Add(atomTarget);
bool removeHydrogen = false;
SingleMapping instance = new SingleMapping();
Assert.IsNotNull(instance.GetOverLaps(source, target, removeHydrogen));
}