static int DetermineFRJ(OBMol &mol)
{
vector<vector<int> >::iterator i;
vector<vector<int> > cfl;
//find all continuous graphs in the mol area
mol.ContigFragList(cfl);
if (cfl.empty())
return(0);
if (cfl.size() == 1)
return(mol.NumBonds() - mol.NumAtoms() + 1);
//count up the atoms and bonds belonging to each graph
OBBond *bond;
vector<OBBond*>::iterator j;
int numatoms,numbonds,frj=0;
OBBitVec frag;
for (i = cfl.begin();i != cfl.end();++i)
{
frag.Clear();
frag.FromVecInt(*i);
numatoms = (*i).size();
numbonds=0;
for (bond = mol.BeginBond(j);bond;bond = mol.NextBond(j))
if (frag.BitIsOn(bond->GetBeginAtomIdx()) &&
frag.BitIsOn(bond->GetEndAtomIdx()))
numbonds++;
frj += numbonds - numatoms + 1;
}
return(frj);
}
