// C++
#include <iostream>
#include <fstream>
#include <sstream>
#include <string>
#include <vector>
#include <algorithm>

// C
#include <cstdio>
#include <cstdlib>
#include <ctime>
#include <cstring>
#include <cmath>
#include <unistd.h>

// RDKit
#include <GraphMol/RDKitBase.h>
#include <GraphMol/FileParsers/MolSupplier.h>
// RDKit FingerPrint
#include <GraphMol/Fingerprints/MorganFingerprints.h>

using namespace std;
using namespace RDKit;

int main(int argc, char* argv[]) {
  ifstream isd1("Fexofenadine.smi");
  MolSupplier* ms1 = new SmilesMolSupplier(&isd1, true, "\t", 0, 1, false, true);
  ROMOL_SPTR ref = ROMOL_SPTR(ms1->next());

  // calculate fingerprint
  SparseIntVect<boost::uint32_t>* fp_ref = MorganFingerprints::getFingerprint(*ref, 2);

  ifstream isd2("test19.smi");
  MolSupplier* ms2 = new SmilesMolSupplier(&isd2, true, "\t", 0, 1, false, true);

  while (true) {
    if (ms2->atEnd()) break;
    ROMOL_SPTR mol = ROMOL_SPTR(ms2->next());
    if (!mol) continue;

    SparseIntVect<boost::uint32_t>* fp_mol = MorganFingerprints::getFingerprint(*mol, 2);
    double Tc = TanimotoSimilarity(*fp_ref, *fp_mol);
    cout << mol->getProp<string>("_Name") << "\t" << Tc << endl;
  }
  
  return 1;
}