//
// Modifying molecules example9.cpp

#include <iostream>

#include <GraphMol/GraphMol.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/MolOps.h>

int main(int argc, char **argv) {
  std::shared_ptr<RDKit::RWMol> mol(
      new RDKit::RWMol(*RDKit::SmilesToMol("c1ccccc1")));
  std::cout << "Order : " << mol->getBondWithIdx(0)->getBondType() << std::endl;
  std::cout << "Aromatic : " << mol->getBondWithIdx(0)->getIsAromatic()
            << std::endl;

  RDKit::MolOps::Kekulize(*mol);
  std::cout << "After default Kekulize : Order : "
            << mol->getBondWithIdx(0)->getBondType() << std::endl;
  std::cout << "After default Kekulize : Aromatic : "
            << mol->getBondWithIdx(0)->getIsAromatic() << std::endl;

  std::shared_ptr<RDKit::RWMol> mol1(
      new RDKit::RWMol(*RDKit::SmilesToMol("c1ccccc1")));
  RDKit::MolOps::Kekulize(*mol1, false);
  std::cout << "After Kekulize, markAtomsBonds false : Aromatic : "
            << mol1->getBondWithIdx(0)->getIsAromatic() << std::endl;

  std::shared_ptr<RDKit::RWMol> mol2(
      new RDKit::RWMol(*RDKit::SmilesToMol("c1ccccc1")));
  RDKit::MolOps::Kekulize(*mol2, true);
  std::cout << "After Kekulize, markAtomsBonds true : Aromatic : "
            << mol2->getBondWithIdx(0)->getIsAromatic() << std::endl;

  RDKit::MolOps::sanitizeMol(*mol);
  std::cout << "Order : " << mol->getBondWithIdx(0)->getBondType() << std::endl;
  std::cout << "Aromatic : " << mol->getBondWithIdx(0)->getIsAromatic()
            << std::endl;
}