public override void SearchMCS(bool shouldMatchBonds)
{
CDKRMapHandler rmap = new CDKRMapHandler();
try
{
if ((source.Atoms.Count == target.Atoms.Count) && source.Bonds.Count == target.Bonds.Count)
{
rOnPFlag = true;
rmap.CalculateOverlapsAndReduceExactMatch(source, target, shouldMatchBonds);
}
else if (source.Atoms.Count > target.Atoms.Count && source.Bonds.Count != target.Bonds.Count)
{
rOnPFlag = true;
rmap.CalculateOverlapsAndReduce(source, target, shouldMatchBonds);
}
else
{
rOnPFlag = false;
rmap.CalculateOverlapsAndReduce(target, source, shouldMatchBonds);
}
SetAllMapping();
SetAllAtomMapping();
SetFirstMapping();
SetFirstAtomMapping();
}
catch (CDKException)
{
rmap = null;
}
}
public void TestCalculateOverlapsAndReduceExactMatch()
{
var sp = new SmilesParser(builder);
var Molecule1 = sp.ParseSmiles("O1C=CC=C1");
var Molecule2 = sp.ParseSmiles("O1C=CC=C1");
CDKRMapHandler instance = new CDKRMapHandler();
instance.CalculateOverlapsAndReduceExactMatch(Molecule1, Molecule2, true);
// TODO review the generated test code and remove the default call to fail.
Assert.IsNotNull(FinalMappings.Instance.Count);
}
public void TestGetMappings()
{
var sp = new SmilesParser(builder);
var Molecule1 = sp.ParseSmiles("O1C=CC=C1");
var Molecule2 = sp.ParseSmiles("O1C=CC=C1");
CDKRMapHandler instance = new CDKRMapHandler();
instance.CalculateOverlapsAndReduceExactMatch(Molecule1, Molecule2, true);
var result = instance.Mappings;
Assert.AreEqual(2, result.Count);
}