rdkit/Docs/Book/C++Examples/example1.cpp

//
// Reading molecules - example1.cpp

#include <iostream>
#include <GraphMol/GraphMol.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/FileParsers/FileParsers.h>

int main(int argc, char **argv) {
  RDKit::ROMol *mol1 = RDKit::SmilesToMol("Cc1ccccc1");
  std::cout << "Number of atoms " << mol1->getNumAtoms() << std::endl;

  using namespace RDKit;
  auto mol = "C[C@H](F)c1ccc(C#N)cc1"_smiles;
  std::cout << "Number of atoms : " << mol->getNumAtoms() << std::endl;

  std::string file_root = getenv("RDBASE");
  file_root += "/Docs/Book";

  std::string mol_file = file_root + "/data/input.mol";
  std::shared_ptr<ROMol> mol2(RDKit::MolFileToMol(mol_file));

  try {
    std::shared_ptr<ROMol> mol3(RDKit::SmilesToMol("CO(C)C"));
  } catch (RDKit::MolSanitizeException &e) {
    std::cout << e.what() << std::endl;
  }
  try {
    std::unique_ptr<ROMol> mol4(RDKit::SmilesToMol("c1cc1"));
  } catch (RDKit::MolSanitizeException &e) {
    std::cout << e.what() << std::endl;
  }
}