rdkit/Docs/Book/C++Examples/example16.cpp

//
// Substructure searching with SMARTS atom map indices - example16.cpp

#include <iostream>
#include <map>
#include <vector>
#include <GraphMol/GraphMol.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/Substruct/SubstructMatch.h>

int main(int argc, char **argv) {
  std::shared_ptr<RDKit::RWMol> patt1(
      RDKit::SmartsToMol("[cH0:1][c:2]([cH0])!@[CX3!r:3]=[NX2!r:4]"));
  std::map<int, unsigned int> ind_map;
  for (auto atom : patt1->atoms()) {
    int map_num = atom->getAtomMapNum();
    if (map_num) {
      ind_map[map_num - 1] = atom->getIdx();
    }
  }
  std::vector<unsigned int> map_list;
  for (auto im : ind_map) {
    map_list.push_back(im.second);
  }
  for (size_t i = 0, is = map_list.size(); i < is; ++i) {
    std::cout << map_list[i] << " ";
  }
  std::cout << std::endl;

  std::shared_ptr<RDKit::ROMol> mol1(RDKit::SmilesToMol("Cc1cccc(C)c1C(C)=NC"));
  std::vector<RDKit::MatchVectType> hits_vect;
  if (RDKit::SubstructMatch(*mol1, *patt1, hits_vect)) {
    for (size_t i = 0; i < hits_vect.size(); ++i) {
      std::cout << "Match " << i + 1 << " : ";
      for (size_t j = 0; j < map_list.size(); ++j) {
        std::cout << hits_vect[i][map_list[j]].second << " ";
      }
      std::cout << std::endl;
    }
  }
}