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 override bool IsSubgraph(bool shouldMatchBonds)
{
CDKRMapHandler rmap = new CDKRMapHandler();
try
{
if ((source.Atoms.Count == target.Atoms.Count) && source.Bonds.Count == target.Bonds.Count)
{
rOnPFlag = true;
rmap.CalculateIsomorphs(source, target, shouldMatchBonds);
}
else if (source.Atoms.Count > target.Atoms.Count && source.Bonds.Count != target.Bonds.Count)
{
rOnPFlag = true;
rmap.CalculateSubGraphs(source, target, shouldMatchBonds);
}
else
{
rOnPFlag = false;
rmap.CalculateSubGraphs(target, source, shouldMatchBonds);
}
SetAllMapping();
SetAllAtomMapping();
SetFirstMapping();
SetFirstAtomMapping();
}
catch (CDKException)
{
rmap = null;
// Console.Error.WriteLine("WARNING: graphContainer: most probably time out error ");
}
return(GetFirstMapping().Count != 0);
}
public void TestSetTimeoutFlag()
{
bool timeoutFlag = false;
var instance = new CDKRMapHandler();
instance.IsTimedOut = timeoutFlag;
Assert.AreNotEqual(true, instance.IsTimedOut);
}
public void TestCalculateOverlapsAndReduce()
{
var sp = new SmilesParser(builder);
var Molecule1 = sp.ParseSmiles("O1C=CC=C1");
var Molecule2 = sp.ParseSmiles("C1CCCC1");
CDKRMapHandler instance = new CDKRMapHandler();
instance.CalculateOverlapsAndReduce(Molecule1, Molecule2, true);
Assert.IsNotNull(FinalMappings.Instance.Count);
}
public void TestIsTimeoutFlag()
{
CDKRMapHandler instance = new CDKRMapHandler();
bool expResult = true;
instance.IsTimedOut = true;
bool result = instance.IsTimedOut;
Assert.AreEqual(expResult, result);
}
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);
}
public void TestSetMappings()
{
var map = new SortedDictionary <int, int>
{
[0] = 0,
[1] = 1
};
var mappings = new List <IReadOnlyDictionary <int, int> > {
map
};
CDKRMapHandler instance = new CDKRMapHandler
{
Mappings = mappings
};
Assert.IsNotNull(instance.Mappings);
}