message: fix for pdbqt output
diff: @@ -167,6 +167,16 @@ void result_info::write(std::ostream& out, std::string& ext,
  out << "$$$$\n";
  }
  + else if(!sdfvalid && ext == ".pdbqt")
  + {
  + out << "MODEL " << boost::lexical_cast<std::string>(modelnum) << "\n";
  + out << "REMARK minimizedAffinity " << boost::lexical_cast<std::string>((float) energy);
  + if(rmsd >= 0) out << "REMARK minimizedRMSD " << boost::lexical_cast<std::string>((float) rmsd);
  + if(cnnscore >= 0) out << "REMARK CNNscore " << boost::lexical_cast<std::string>((float) cnnscore);
  + if(cnnaffinity >= 0) out << "REMARK CNNaffinity " << boost::lexical_cast<std::string>((float) cnnaffinity);
  + out << molstr;
  + out << "ENDMDL\n";
  + }
  else //convert with openbabel
  {
  if(sdfvalid)
  