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

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

using namespace std;
using namespace OpenBabel;

class MyMol : public OBMol {
 public:
  double MW;
  double logP;

 public:
  MyMol() : MW(0), logP(0) {}

  MyMol(const MyMol& Obj) : OBMol(Obj) {
    MW = Obj.MW;
    logP = Obj.logP;
  }

  MyMol& operator=(const MyMol& Obj) {
    if (this == &Obj) return *this;
    OBMol::operator=(Obj);
    MW = Obj.MW;
    logP = Obj.logP;
    return *this;
  }

  MyMol& operator+=(const MyMol& Obj) {
    OBMol::operator+=(Obj);
    return *this;
  }
};

void printp(vector<MyMol>& lib) {
  cout << setw(10) << left << "id"
       << "\t"
       << "MW"
       << "\t"
       << "logP" << endl;
  for (auto ii = lib.begin(); ii != lib.end(); ii++) {
    cout << setw(10) << left << ii->GetTitle() << "\t" << fixed << setprecision(2) << ii->MW << "\t"
         << ii->logP << endl;
  }
}

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

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

  MyMol mol;
  vector<MyMol> lib;
  while (conv.Read(&mol, &ifs)) {
    string s_MW = mol.GetData("PUBCHEM_MOLECULAR_WEIGHT")->GetValue();
    mol.MW = stof(s_MW);
    string s_logP = mol.GetData("PUBCHEM_XLOGP3_AA")->GetValue();
    mol.logP = stof(s_logP);
    lib.push_back(mol);
  }
  ifs.close();

  cout << "ソート前" << endl;
  printp(lib);
  sort(lib.begin(), lib.end(), [](const MyMol& A, const MyMol& B) { return A.MW < B.MW; });
  cout << endl;
  cout << "ソート後" << endl;
  printp(lib);
}