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//
// 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 ) {
RDKit::RWMOL_SPTR 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;
RDKit::RWMOL_SPTR 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;
RDKit::RWMOL_SPTR 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;
}
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