//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)); }