Beispiel #1
0
static inline void processCuts(
    size_t i, size_t maxCuts, BondVector_t& bonds_selected,
    const std::vector<BondVector_t>& matching_bonds, const ROMol& mol,
    std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR> >& res) {
  for (size_t x = i; x < matching_bonds.size(); x++) {
    appendBonds(bonds_selected, matching_bonds[x]);
    addResult(res, mol, bonds_selected, maxCuts);
    if (bonds_selected.size() < maxCuts)
      processCuts(x + 1, maxCuts, bonds_selected, matching_bonds, mol, res);
    bonds_selected.pop_back();
  }
}
Beispiel #2
0
static inline void processCuts(
    size_t i, size_t minCuts, size_t maxCuts, BondVector_t& bonds_selected,
    const std::vector<BondVector_t>& matching_bonds, const ROMol& mol,
    std::vector<std::pair<ROMOL_SPTR, ROMOL_SPTR> >& res) {
  if(maxCuts < minCuts)
    throw ValueErrorException("supplied maxCuts is less than minCuts");
        
  if(minCuts==0)
    throw ValueErrorException("minCuts must be greater than 0");

  for (size_t x = i; x < matching_bonds.size(); x++) {
    appendBonds(bonds_selected, matching_bonds[x]);
    if(bonds_selected.size() >= minCuts) {
      addResult(res, mol, bonds_selected, maxCuts);
    }
    if (bonds_selected.size() < maxCuts) {
      processCuts(x + 1, minCuts, maxCuts, bonds_selected, matching_bonds, mol, res);
    }
    
    bonds_selected.pop_back();
  }
}