1 // 2 // Modifying molecules example8.cpp 3 4 #include <iostream> 5 6 #include <GraphMol/GraphMol.h> 7 #include <GraphMol/SmilesParse/SmilesParse.h> 8 #include <GraphMol/MolOps.h> 9 main(int argc,char ** argv)10int main( int argc , char **argv ) { 11 12 std::shared_ptr<RDKit::ROMol> mol1( RDKit::SmilesToMol( "CCO" ) ); 13 std::cout << "Number of atoms : " << mol1->getNumAtoms() << std::endl; 14 std::shared_ptr<RDKit::ROMol> mol2( RDKit::MolOps::addHs( *mol1 ) ); 15 std::cout << "Number of atoms : " << mol2->getNumAtoms() << std::endl; 16 17 std::shared_ptr<RDKit::RWMol> mol3( new RDKit::RWMol( *mol2 ) ); 18 RDKit::MolOps::removeHs( *mol3 ); 19 std::cout << "Number of atoms : " << mol3->getNumAtoms() << std::endl; 20 21 } 22