Пример #1
0
void generateReactantCombinations(const VectVectMatchVectType &matchesByReactant,
                                  VectVectMatchVectType &matchesPerProduct) {
    matchesPerProduct.clear();
    VectMatchVectType tmp;
    tmp.clear();
    tmp.resize(matchesByReactant.size());
    recurseOverReactantCombinations(matchesByReactant,matchesPerProduct,0,tmp);
} // end of generateReactantCombinations()
Пример #2
0
void generateReactantCombinations(
    const VectVectMatchVectType &matchesByReactant,
    VectVectMatchVectType &matchesPerProduct, unsigned int maxProducts) {
  matchesPerProduct.clear();
  VectMatchVectType tmp;
  tmp.clear();
  tmp.resize(matchesByReactant.size());
  if (!recurseOverReactantCombinations(matchesByReactant, matchesPerProduct, 0,
                                       tmp, maxProducts)) {
    BOOST_LOG(rdWarningLog) << "Maximum product count hit " << maxProducts
                            << ", stopping reaction early...\n";
  }
}  // end of generateReactantCombinations()