smi_load.cpp

//
//  Copyright (C) 2016 Greg Landrum
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
/*  Can be built with:

g++ -O2 -g -o smi_load.exe smi_load.cpp -I$RDBASE/Code \
    -L$RDBASE/lib -lGraphMol -lFileParsers -lSmilesParse -lRDGeneral \
    -lboost_timer -lboost_system

*/

#include <RDGeneral/Invariant.h>
#include <RDGeneral/RDLog.h>
#include <vector>
#include <algorithm>
#include <iostream>
#include <fstream>
#include <RDGeneral/Invariant.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <boost/timer/timer.hpp>

using namespace RDKit;

void run1(std::string pathName) {
  boost::timer::auto_cpu_timer t;
  RDKit::SmilesMolSupplier suppl(pathName);
  unsigned int nDone = 0;
  while (!suppl.atEnd()) {
    RDKit::ROMol *m = suppl.next();
    nDone += 1;
  }
  std::cerr << "read: " << nDone << " mols" << std::endl;
}

int main(int argc, char *argv[]) {
  RDLog::InitLogs();
  std::string pathName =
      "./zinc_ed.head.smi"; // 10000 molecules from zinc15 tranch ED
  BOOST_LOG(rdInfoLog) << "search1 " << std::endl;
  run1(pathName);
  BOOST_LOG(rdInfoLog) << "done " << std::endl;
}