bool fragmentMol(const ROMol& mol,
std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR> >& res,
const std::vector<unsigned int>& bondsToCut,
unsigned int minCuts,
unsigned int maxCuts) {
std::vector<BondVector_t> matching_bonds; // List of matched query's bonds
BOOST_FOREACH(unsigned int i, bondsToCut) {
const Bond *bond = mol.getBondWithIdx(i);
BondVector_t bonds;
unsigned int a1 = bond->getBeginAtomIdx();
unsigned int a2 = bond->getEndAtomIdx();
bonds.push_back( std::make_pair(a1, a2) );
matching_bonds.push_back(bonds);
}
// loop to generate every cut in the molecule
BondVector_t bonds_selected;
processCuts(0, minCuts, maxCuts, bonds_selected, matching_bonds, mol, res);
return true;
}
//=====================================================================
static inline void appendBonds(BondVector_t& bonds,
const BondVector_t& matching_bonds) {
for (BondVector_t::const_iterator b = matching_bonds.begin();
b != matching_bonds.end(); ++b)
bonds.push_back(*b);
}