internal static bool IsFurtherMappingPossible(IAtomContainer source, IAtomContainer target,
McgregorHelper mcGregorHelper, bool shouldMatchBonds)
{
int neighborBondNumA = mcGregorHelper.NeighborBondNumA;
int neighborBondNumB = mcGregorHelper.NeighborBondNumB;
var iBondNeighborAtomsA = mcGregorHelper.GetIBondNeighborAtomsA();
var iBondNeighborAtomsB = mcGregorHelper.GetIBondNeighborAtomsB();
var cBondNeighborsA = mcGregorHelper.GetCBondNeighborsA();
var cBondNeighborsB = mcGregorHelper.GetCBondNeighborsB();
for (int row = 0; row < neighborBondNumA; row++)
{
// Console.Out.WriteLine("i " + row);
string g1A = cBondNeighborsA[row * 4 + 0];
string g2A = cBondNeighborsA[row * 4 + 1];
for (int column = 0; column < neighborBondNumB; column++)
{
string g1B = cBondNeighborsB[column * 4 + 0];
string g2B = cBondNeighborsB[column * 4 + 1];
if (IsAtomMatch(g1A, g2A, g1B, g2B))
{
try
{
int indexI = iBondNeighborAtomsA[row * 3 + 0];
int indexIPlus1 = iBondNeighborAtomsA[row * 3 + 1];
int indexJ = iBondNeighborAtomsB[column * 3 + 0];
int indexJPlus1 = iBondNeighborAtomsB[column * 3 + 1];
IAtom r1A = source.Atoms[indexI];
IAtom r2A = source.Atoms[indexIPlus1];
IBond reactantBond = source.GetBond(r1A, r2A);
IAtom p1B = target.Atoms[indexJ];
IAtom p2B = target.Atoms[indexJPlus1];
IBond productBond = target.GetBond(p1B, p2B);
if (IsMatchFeasible(source, reactantBond, target, productBond, shouldMatchBonds))
{
return(true);
}
}
catch (Exception e)
{
Console.Out.WriteLine(e.StackTrace);
}
}
}
}
return(false);
}
private void SetModifedArcs(McgregorHelper mcGregorHelper)
{
int neighborBondNumA = mcGregorHelper.NeighborBondNumA;
int neighborBondNumB = mcGregorHelper.NeighborBondNumB;
var iBondNeighborAtomsA = mcGregorHelper.GetIBondNeighborAtomsA();
var iBondNeighborAtomsB = mcGregorHelper.GetIBondNeighborAtomsB();
var cBondNeighborsA = mcGregorHelper.GetCBondNeighborsA();
var cBondNeighborsB = mcGregorHelper.GetCBondNeighborsB();
for (int row = 0; row < neighborBondNumA; row++)
{
for (int column = 0; column < neighborBondNumB; column++)
{
string g1A = cBondNeighborsA[row * 4 + 0];
string g2A = cBondNeighborsA[row * 4 + 1];
string g1B = cBondNeighborsB[column * 4 + 0];
string g2B = cBondNeighborsB[column * 4 + 1];
if (MatchGAtoms(g1A, g2A, g1B, g2B))
{
int indexI = iBondNeighborAtomsA[row * 3 + 0];
int indexIPlus1 = iBondNeighborAtomsA[row * 3 + 1];
IAtom r1A = source.Atoms[indexI];
IAtom r2A = source.Atoms[indexIPlus1];
IBond reactantBond = source.GetBond(r1A, r2A);
int indexJ = iBondNeighborAtomsB[column * 3 + 0];
int indexJPlus1 = iBondNeighborAtomsB[column * 3 + 1];
IAtom p1B = target.Atoms[indexJ];
IAtom p2B = target.Atoms[indexJPlus1];
IBond productBond = target.GetBond(p1B, p2B);
if (McGregorChecks.IsMatchFeasible(source, reactantBond, target, productBond, IsBondMatch))
{
modifiedARCS[row * neighborBondNumB + column] = 1;
}
}
}
}
}