#include <iostream>
#include <fstream>
#include <string>

#include <openbabel/mol.h>
#include <openbabel/obconversion.h>

using namespace std;
using namespace OpenBabel;

int main(int argc, char* argv[]) {
  ifstream ifs("EGFR_lig.sdf");

  OBConversion conv;
  conv.SetInFormat("SDF");

  OBMol mol;
  vector<OBMol> lib;
  while (conv.Read(&mol, &ifs)) {
    lib.push_back(mol);
  }
  ifs.close();

  for (auto ii = lib.begin(); ii != lib.end(); ii++) {
    string s_MW = ii->GetData("PUBCHEM_MOLECULAR_WEIGHT")->GetValue();
    double MW = stof(s_MW);
    string s_logP = ii->GetData("PUBCHEM_XLOGP3_AA")->GetValue();
    double logP = stof(s_logP);
    cout << ii->GetTitle() << "\t" << MW << "\t" << logP << endl;
  }
}