// $Id: testFMCS.cpp $
//
//  Copyright (c) 2014, Novartis Institutes for BioMedical Research Inc.
//  All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are
// met:
//
//     * Redistributions of source code must retain the above copyright
//       notice, this list of conditions and the following disclaimer.
//     * Redistributions in binary form must reproduce the above
//       copyright notice, this list of conditions and the following
//       disclaimer in the documentation and/or other materials provided
//       with the distribution.
//     * Neither the name of Novartis Institutes for BioMedical Research Inc.
//       nor the names of its contributors may be used to endorse or promote
//       products derived from this software without specific prior written
//       permission.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
#ifdef _WIN32
#include <RDGeneral/test.h>
#else
#include <unistd.h>
#include <fcntl.h>
#include <sys/time.h>
#include <sys/resource.h>
#endif

#include <cstdio>
#include <cstring>
#include <ctime>
#include <string>
#include "../../RDKitBase.h"
#include "../../FileParsers/FileParsers.h"  //MOL single molecule !
#include "../../FileParsers/MolSupplier.h"  //SDF
#include "../../SmilesParse/SmilesParse.h"
#include "../../SmilesParse/SmilesWrite.h"
#include "../../SmilesParse/SmartsWrite.h"
#include "../FMCS.h"
#include "../DebugTrace.h"  //#ifdef VERBOSE_STATISTICS_ON

#ifdef _WIN32
#include <windows.h>
#endif

using namespace RDKit;

unsigned long long T0;
unsigned long long t0;

void printTime() {
  unsigned long long t1 = nanoClock();
  double sec = double(t1 - t0) / 1000000.;
  printf("Time elapsed %.3lf seconds\n", sec);
  t0 = nanoClock();
}

std::string getSmilesOnly(
    const char *smiles,
    std::string *id = nullptr) {  // remove label, because RDKit parse FAILED
  const char *sp = strchr(smiles, ' ');
  unsigned int n = (sp ? sp - smiles + 1 : strlen(smiles));
  if (id) {
    *id = std::string(smiles + n);
  }
  return std::string(smiles, n);
}

std::string getSmilesOnlyTxt(
    const char *smiles,
    std::string *id = nullptr) {  // remove label from string like "CHEMBL90218
  // NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)c(Cl)c1"
  const char *sp = strchr(smiles, ' ');
  if (sp && '\0' != *sp) {
    if (id) {
      *id = std::string(smiles, sp - smiles);
    }
    sp++;
    size_t i = strlen(sp);
    while (i > 0 && sp[i - 1] < ' ') {
      --i;
    }
    return std::string(sp, i);
  } else {
    return smiles;
  }
}

std::string getSmilesOnlyChEMBL(
    const char *smiles,
    std::string *id = nullptr) {  // remove label, because RDKit parse FAILED
  const char *sp = strchr(smiles, '\t');
  if (sp) {
    unsigned int n = (sp ? sp - smiles + 1 : strlen(smiles));
    if (id) {
      *id = std::string(smiles, n);
    }
    sp = strchr(++sp, '\t');
    if (sp) {
      sp++;
    }
  }
  return std::string(sp);
}

//====================================================================================================

MCSParameters p;

void testFileMCSB(const char *test, unsigned int timeout = 30,
                  std::vector<unsigned int> test_N =
                      std::vector<unsigned int>()) {  // optional list of some
                                                      // tests for investigation
  p.Verbose = false;

  std::vector<ROMOL_SPTR> mols;  // IT CAN OCCUPY A LOT OF MEMORY. store SMILES
                                 // only to reduce memory usage.
  char str[4096];
  std::string molFile, id;
  std::map<std::string, size_t> molIdMap;
  std::vector<std::string> smilesList;
  std::list<std::vector<std::string>> testCase;
  std::string referenceOutFile(test);
  referenceOutFile += ".REF.out";
  std::string outFile(test);
  if (!test_N.empty()) {
    if (1 == test_N.size()) {
      sprintf(str, ".%u.out", test_N[0]);
    } else {
      sprintf(str, ".%u-%u.out", test_N[0], test_N.back());
    }
    outFile += str;
  } else {
    outFile += ".Cpp.out";
  }

  std::string outSmilesFile(test);
  outSmilesFile += ".smiles";
  unsigned int n = 0, passed = 0, failed = 0, failed_less = 0, timedout = 0;
  double secTotal = 0.;

  std::vector<MCSResult> referenceResults;
  std::vector<float> referenceResultsTime;

  FILE *f = fopen(referenceOutFile.c_str(), "rt");
  if (!f) {
    perror("Could not open reference test result file");
  } else {
    std::cout << "Loading reference test results ... \n";
    while (fgets(str, sizeof(str), f)) {
      if ('#' != str[0]) {
        char c;
        int frag;
        float t;
        char mcs[1024];
        MCSResult res;
        sscanf(str, "%u %c %d %d %d %f %s", &n, &c, &frag, &res.NumAtoms,
               &res.NumBonds, &t, mcs);
        res.Canceled = ('.' != c);
        res.SmartsString = mcs;
        referenceResults.push_back(res);
        referenceResultsTime.push_back(t);
      }
    }
  }
  fclose(f);

  f = fopen(test, "rt");
  if (!f) {
    perror("Could not open test case list MCSB file");
    exit(1);
  }
  {
    std::cout << "Loading MCSB test list ... \n";
    if (fgets(str, sizeof(str), f)) {
      if (fgets(str, sizeof(str), f)) {
        char *c = strrchr(str, '\n');  // remove LineFeed
        if (c) {
          *c = '\0';
        }
        c = strrchr(str, '\r');
        if (c) {
          *c = '\0';
        }
        molFile = str + 6;  // #File filename
      }
    }
    std::cout << "Molecules file:" << molFile << "\n";
    n = 0;
    while (fgets(str, sizeof(str), f)) {
      if ('#' != str[0]) {
        // str= "1 CHEMBL526291 CHEMBL498211 ..."
        char name[256];
        unsigned int nn, len;
        n++;
        testCase.emplace_back();
        sscanf(str, "%u%n", &nn, &len);
        while ('\0' != *(str + len) &&
               1 == sscanf(str + len, "%s%n", name, &nn)) {
          len += nn;
          testCase.back().push_back(std::string(name));
        }
      }
    }
    std::cout << n << " Test cases loaded\n";
  }
  fclose(f);

  f = fopen(molFile.c_str(), "rt");
  if (!f) {
    perror("Could not open molecules file");
    exit(1);
  }
  std::cout << "Loading SMILES ... \n";
  n = 0;
  while (fgets(str, sizeof(str), f)) {
    std::cout << "\rLine: " << ++n << " ";
    if ('#' != str[0] && ' ' != str[0] && '/' != str[0]) {  // commented to skip
      char *c = strrchr(str, '\n');                         // remove LineFeed
      if (c) {
        *c = '\0';
      }
      c = strrchr(str, '\r');
      if (c) {
        *c = '\0';
      }
      std::string sm = getSmilesOnly(str, &id);
      smilesList.push_back(sm);            // without Id and LineFeed
      mols.emplace_back(SmilesToMol(sm));  // SmartsToMol ???
      molIdMap[id] = mols.size() - 1;      // index in mols
    }
  }
  fclose(f);

  printTime();

  f = fopen(outFile.c_str(), "wt");
  if (!f) {
    perror("Could not create output file");
    exit(1);
  }
  setvbuf(f, nullptr, _IOFBF, 4 * 1024);
  FILE *fs = nullptr;  // fopen(outSmilesFile.c_str(), "wt");
  if (fs) {
    setvbuf(fs, nullptr, _IOFBF, 4 * 1024);
  }
#ifdef xxVERBOSE_STATISTICS_ON
  FILE *ft = fopen((outFile + ".stat.csv").c_str(), "wt");
  setvbuf(ft, 0, _IOFBF, 4 * 1024);  // small file
  if (ft) {
    fprintf(ft,
            "N; Status; dAtoms; dBonds; t(sec); ref.t; Seed; MatchCall; "
            "AtomCmp; BondCmp\n");  // CSV Header
  }
#endif
  n = 0;
  p.Timeout = timeout;
  p.Threshold = 1.0;

  fprintf(f, "#software RDKit C++ FMCS \n#options  timeout=%u threshold=%g\n",
          p.Timeout, p.Threshold);
  std::cout << "Perform test cases ... \n";
  for (std::list<std::vector<std::string>>::const_iterator tc =
           testCase.begin();
       tc != testCase.end(); tc++, n++) {
    if (!test_N.empty() &&
        test_N.end() == std::find(test_N.begin(), test_N.end(), n + 1)) {
      continue;
    }

    std::cout << "\rTest: " << n + 1 << " ";
    if (!test_N.empty()) {  // test case is listed
      std::cout << "\n";
    }

    std::vector<ROMOL_SPTR> tcmols;
    fprintf(f, "# %u Using ", n + 1);
    if (fs) {
      fprintf(fs, "\n//TEST %u\n", n + 1);
    }
    for (const auto &mid : *tc) {
      std::map<std::string, size_t>::const_iterator id = molIdMap.find(mid);
      if (molIdMap.end() == id) {
        continue;
      }
      size_t i = id->second;
      tcmols.push_back(mols[i]);
      fprintf(f, "%s ", mid.c_str());
      if (fs) {
        fprintf(fs, "\"%s%s\",\n", smilesList[i].c_str(), mid.c_str());
      }
    }
    fprintf(f, "\n");
    //        ExecStatistics curStat = stat;          //to compute the
    //        difference for this test only
    unsigned long long tc0 = nanoClock();
    MCSResult res = findMCS(tcmols, &p);  // *** T E S T ***
    unsigned long long tc1 = nanoClock();
    double sec = double(tc1 - tc0) /
                 1000000.;  // without time of SMILES to ROMol conversion
    secTotal += sec;
    if (!test_N.empty()) {
      std::cout << "\n"
                << "MCS: " << res.SmartsString << " " << res.NumAtoms
                << " atoms, " << res.NumBonds << " bonds\n";
    } else if (!referenceResults[n].Canceled && !res.Canceled &&
               (/*referenceResults[n].NumAtoms > res.NumAtoms ||*/
                referenceResults[n].NumBonds > res.NumBonds)) {
      std::cout << " - failed. LESS: " << res.NumAtoms << " atoms, "
                << res.NumBonds << " bonds ("
                << referenceResults[n].NumAtoms - res.NumAtoms << ", "
                << referenceResults[n].NumBonds - res.NumBonds << ")\n";
    }

    if (!referenceResults.empty()) {
      fprintf(
          f, "# %u REFCMP: time %s %.2f sec.\n", n + 1,
          fabs(referenceResultsTime[n] - sec) < sec / 25.
              ? "EQUAL"
              : (referenceResultsTime[n] < sec
                     ? (sec < .7 ? "slow" : "SLOW")
                     : (sec < .7 && referenceResultsTime[n] < 0.7 ? "fast"
                                                                  : "FAST")),
          referenceResultsTime[n]);
      if (!referenceResults[n].Canceled) {  // && !res.Canceled)
        if (referenceResults[n].NumAtoms == res.NumAtoms &&
            referenceResults[n].NumBonds == res.NumBonds) {
          fprintf(f, "# %u REFCMP: res  %s %s %u %u %s.\n", n + 1, "PASSED",
                  "-------", referenceResults[n].NumAtoms,
                  referenceResults[n].NumBonds,
                  referenceResults[n].SmartsString.c_str());
        } else {
          fprintf(f, "# %u REFCMP: res  %s %s %u %u %s.\n", n + 1, "FAILED",
                  /*referenceResults[n].NumAtoms > res.NumAtoms ||*/
                  referenceResults[n].NumBonds > res.NumBonds ? "MISSING"
                                                              : "GREATER",
                  referenceResults[n].NumAtoms, referenceResults[n].NumBonds,
                  referenceResults[n].SmartsString.c_str());
        }

        if (referenceResults[n].Canceled ||
            (referenceResults[n].NumAtoms == res.NumAtoms &&
             referenceResults[n].NumBonds == res.NumBonds)) {
          passed++;
        } else if (res.Canceled) {
          timedout++;
        } else {
          if (referenceResults[n].NumBonds > res.NumBonds) {
            failed_less++;
          }
          failed++;
        }
      } else {
        fprintf(f, "# %u REFCMP: res  ABSENT - timeout\n", n + 1);
      }
    }
    // 1 . 1 25 28 1.69 F-c1:c:c:
    fprintf(f, "%u %c %d %u %u %.2f %s\n", n + 1, (res.Canceled ? 'F' : '.'),
            1  // number of fragments in the MCS
            ,
            res.NumAtoms, res.NumBonds, sec, res.SmartsString.c_str());
    if (fs) {
      fprintf(fs, "//# %u %c  %u %u %.2f sec MCS: %s\n", n + 1,
              (res.Canceled ? 'F' : '.'), res.NumAtoms, res.NumBonds, sec,
              res.SmartsString.c_str());
    }
#ifdef xxVERBOSE_STATISTICS_ON
    if (ft)  // statistic details
      fprintf(ft, "%u; %s; %d; %d; %.2f; %.2f; %u; %u; %u; %u\n", n + 1,
              !res.Canceled                  ? "ok"
              : referenceResults[n].Canceled ? "bad"
                                             : "TIMEOUT",
              referenceResults[n].Canceled
                  ? 0
                  : res.NumAtoms - referenceResults[n].NumAtoms,
              referenceResults[n].Canceled
                  ? 0
                  : res.NumBonds - referenceResults[n].NumBonds,
              sec, referenceResultsTime[n], stat.Seed - curStat.Seed,
              stat.MatchCall - curStat.MatchCall,
              stat.AtomCompareCalls - curStat.AtomCompareCalls,
              stat.BondCompareCalls - curStat.BondCompareCalls);
    stat.AtomCompareCalls =
        0;  // 32 bit counter with very big value -> possible overflow
    stat.BondCompareCalls = 0;
#endif
  }
  fprintf(f,
          "#\n#\n# %u passed, %u failed, %u failed_less, %u timed out.\n# "
          "Total %.2f seconds, Average %.2f seconds, Average exclude timeouts "
          "about %.2f seconds.\n",
          passed, failed, failed_less, timedout, secTotal, secTotal / n,
          (secTotal - 30.6 * timedout) / n);
#ifdef xxVERBOSE_STATISTICS_ON
  fprintf(
      f,
      "#\n# --- STATISTICS:---\n#             Total value   |   Average\n"
      "# Seeds Num %15u | %8u (amount of generated seeds)\n"
      "# BestSizeR %15u | %8u = %d%% (rejected by RemainingSize against "
      "BestSize seed)\n"
      "# MatchCall %15u | %8u (SubstructMatch function calls)\n"
      "# MatchTRUE %15u | %8u = %d%%\n"
#ifdef FAST_SUBSTRUCT_CACHE
      //        "#HashCache  %15u | %8u keys\n"
      //        "#HashCache  %15u | %8u entries\n"
      "# HashCacheFind  %15u | %8u \n"
      "# HashKeysFound  %15u | %8u = %d%% hash keys found \n"
      "# ExactMatchCall %15u | %8u (SubstructMatch function calls)\n"
      "# ExactMatchTRUE %15u | %8u \n"
#endif
      ,
      stat.Seed, stat.Seed / n, stat.RemainingSizeRejected,
      stat.RemainingSizeRejected / n,
      0 == stat.Seed
          ? 0
          : int((double)stat.RemainingSizeRejected / (double)stat.Seed * 100.),
      stat.MatchCall, stat.MatchCall / n, stat.MatchCallTrue,
      stat.MatchCallTrue / n,
      int((double)stat.MatchCallTrue / (double)stat.MatchCall * 100.)
#ifdef FAST_SUBSTRUCT_CACHE
      //        , stat.HashCacheKeysSize, stat.HashCacheKeysSize/n
      //        , stat.HashCacheEntries , stat.HashCacheEntries/n
      ,
      stat.FindHashInCache, stat.FindHashInCache / n, stat.HashKeyFoundInCache,
      stat.HashKeyFoundInCache / n,
      0 == stat.FindHashInCache ? 0
                                : int((double)stat.HashKeyFoundInCache /
                                      (double)stat.FindHashInCache * 100.)

          ,
      stat.ExactMatchCall, stat.ExactMatchCall / n, stat.ExactMatchCallTrue,
      stat.ExactMatchCallTrue / n
#endif
  );
#endif
  if (f) {
    fclose(f);
  }
  if (fs) {
    fclose(fs);
  }
#ifdef xxVERBOSE_STATISTICS_ON
  if (ft) fclose(ft);
#endif
  printTime();
}

//=========================================================================

void test504() {
  std::cout << "\ntest504()\n";
  std::vector<ROMOL_SPTR> mols;
  const char *smi[] = {
      // TEST 504
      "C(CCNC(C1CC1[c:1]1[c:2]c(Cl)c(Cl)c[c:3]1)=O)CCN1CCC(NC(Nc2ccc(Cl)cc2)=O)"
      "C1 CHEMBL545864",  // - QUERY
      //"C(CCNC(C1CC1[c:1]1[c:2]c(Cl)c(Cl)c[c:3]1)=O)CCN1CCC(NC(Nc2ccccc2)=O)C1
      // CHEMBL545864",  // - QUERY - Cl:30

      "FC(F)(F)c1cc(NC(N2CCCN(CCCCCNC(C3CC3c3ccc(Cl)c(Cl)c3)=O)CC2)=O)ccc1Cl "
      "CHEMBL528228",
      "FC(F)(F)c1cc(NC(NC2CCN(CCCCCNC(C3CC3c3ccc(Cl)c(Cl)c3)=O)C2)=O)ccc1Cl "
      "CHEMBL525875",
      "Fc1ccc(NC(N2CCCN(CCCCCNC(C3CC3c3ccc(Cl)c(Cl)c3)=O)CC2)=O)cc1C(F)(F)F "
      "CHEMBL527277",
      "FC(F)(F)c1cc(NC(NC2CCN(CCCCCNC(C3CC3c3ccc(Cl)c(Cl)c3)=O)CC2)=O)ccc1Cl "
      "CHEMBL537333",
      "Fc1ccc(NC(NC2CCN(CCCCCNC(C3CC3c3ccc(Cl)c(Cl)c3)=O)C2)=O)cc1C(F)(F)F "
      "CHEMBL588077",
      "FC(F)(F)c1ccc(NC(NC2CCN(CCCCCNC(C3CC3c3cc(Cl)c(Cl)cc3)=O)C2)=O)cc1 "
      "CHEMBL525307",
      "Fc1ccc(NC(NC2CCN(CCCCCNC(C3CC3c3ccc(Cl)c(Cl)c3)=O)CC2)=O)cc1C(F)(F)F "
      "CHEMBL581847",
      "FC(F)(F)c1ccc(NC(NC2CCN(CCCCCNC(C3CC3c3cc(Cl)c(Cl)cc3)=O)CC2)=O)cc1 "
      "CHEMBL579547",

      "N#Cc1cccc(NC(NC2CCN(CCCCCNC(C3CC3c3ccc(Cl)c(Cl)c3)=O)CC2)=O)c1 "
      "CHEMBL529994",
  };
  RWMol *qm = SmilesToMol(getSmilesOnly(smi[0]));
  unsigned int nq = qm->getNumAtoms();
  for (size_t ai = 0; ai < nq; ai++) {
    Atom *atom = qm->getAtomWithIdx(ai);
    atom->setProp(common_properties::molAtomMapNumber, (int)ai);
  }
  std::cout << "Query +MAP " << MolToSmiles(*qm) << "\n";
  mols.emplace_back(qm);  // with RING INFO
  for (size_t i = 1; i < sizeof(smi) / sizeof(smi[0]); i++) {
    mols.emplace_back(SmilesToMol(getSmilesOnly(smi[i])));  // with RING INFO
  }
  t0 = nanoClock();
  MCSResult res = findMCS(mols, &p);
  std::cout << "MCS: " << res.SmartsString << " " << res.NumAtoms << " atoms, "
            << res.NumBonds << " bonds\n";
  printTime();
}

std::string testChEMBL_Txt(const char *test, double th = 1.0,
                           const char *csv = "chembl_II_sets.C++.res.csv") {
  std::cout << "\ntestChEMBL_Txt() " << test << "\n";
  std::vector<ROMOL_SPTR> mols;
  char smiles[4096];
  // unsigned int n=0;
  FILE *f = fopen(test, "rt");
  if (!f) {
    perror("fopen testChEMBL_Txt()");
    return "";
  }
  char testsmi[512];
  strcpy(testsmi, test);
  strcpy(testsmi + strlen(test) - 3, "smi");
  FILE *fsmi = fopen(testsmi, "wt");
  FILE *fres = fopen(csv, "at");
  while (fgets(smiles, sizeof(smiles), f)) {
    if ('#' != smiles[0] && ' ' != smiles[0] &&
        '/' != smiles[0]) {  // commented to skip
      std::string id;
      std::string smi = getSmilesOnlyTxt(smiles, &id);
      fprintf(fsmi, "%s\n", (smi + " " + id).c_str());
      mols.emplace_back(SmilesToMol(smi));
    }
  }
  fclose(f);
  fclose(fsmi);

  p.Threshold = th;

  t0 = nanoClock();
  MCSResult res = findMCS(mols, &p);
  unsigned long long tc1 = nanoClock();
  double sec = double(tc1 - t0) / 1000000.;

  std::cout << "MCS : " << res.SmartsString << " " << res.NumAtoms << " atoms, "
            << res.NumBonds << " bonds\n";
  printTime();
  fprintf(fres, "%s;%lu;%.1f;%.4f;%u;%u;%s;", test, mols.size(), th, sec,
          res.NumAtoms, res.NumBonds, res.SmartsString.c_str());

  p.BondTyper = MCSBondCompareOrderExact;
  t0 = nanoClock();
  res = findMCS(mols, &p);
  tc1 = nanoClock();
  sec = double(tc1 - t0) / 1000000.;
  p.BondTyper = MCSBondCompareOrder;

  std::cout << "MCS : " << res.SmartsString << " " << res.NumAtoms << " atoms, "
            << res.NumBonds << " bonds\n";
  printTime();
  fprintf(fres, "%.1f;%u;%u;%s\n", sec, res.NumAtoms, res.NumBonds,
          res.SmartsString.c_str());

  fclose(fres);
  return testsmi;
}

void testChEMBL_TxtALL_chembl_II_sets(double th = 1.0) {
  FILE *fres = fopen("chembl_II_sets.C.res.csv", "wt");
  fprintf(fres,
          "test;Nmols;threshold;t,sec;atoms;bonds;mcs;E t,sec;E atoms;E "
          "bonds;E mcs\n");
  fclose(fres);
  const char *test[] = {
      "Target_no_100_15113.txt",   "Target_no_100_16613.txt",
      "Target_no_100_30745.txt",   "Target_no_100_30861.txt",
      "Target_no_100_31495.txt",   "Target_no_100_34869.txt",
      "Target_no_100_36158.txt",   "Target_no_100_36559.txt",
      "Target_no_100_37434.txt",   "Target_no_100_39147.txt",
      "Target_no_100_43754.txt",   "Target_no_100_44011.txt",
      "Target_no_100_44158.txt",   "Target_no_100_48076.txt",
      "Target_no_100_48961.txt",   "Target_no_100_49648.txt",
      "Target_no_100_49703.txt",   "Target_no_100_51128.txt",
      "Target_no_100_51343.txt",   "Target_no_100_51842.txt",
      "Target_no_100_54554.txt",   "Target_no_100_55749.txt",
      "Target_no_10188_17256.txt", "Target_no_10188_20244.txt",
      "Target_no_10188_20245.txt", "Target_no_10188_30149.txt",
      "Target_no_10188_30499.txt", "Target_no_10188_36186.txt",
      "Target_no_10188_39262.txt", "Target_no_10188_43966.txt",
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      "Target_no_72_45210.txt",    "Target_no_72_47889.txt",
      "Target_no_72_51064.txt",    "Target_no_72_51800.txt",
      "Target_no_72_5330.txt",     "Target_no_72_57508.txt",
      "Target_no_72_58470.txt",    "Target_no_72_60894.txt",
      "Target_no_87_20730.txt",    "Target_no_87_20753.txt",
      "Target_no_87_30097.txt",    "Target_no_87_30663.txt",
      "Target_no_87_35365.txt",    "Target_no_87_35375.txt",
      "Target_no_87_35918.txt",    "Target_no_87_36010.txt",
      "Target_no_87_36780.txt",    "Target_no_87_36793.txt",
      "Target_no_87_37845.txt",    "Target_no_87_39110.txt",
      "Target_no_87_39546.txt",    "Target_no_87_43936.txt",
      "Target_no_87_44405.txt",    "Target_no_87_44424.txt",
      "Target_no_87_44683.txt",    "Target_no_87_45166.txt",
      "Target_no_87_46648.txt",    "Target_no_87_46986.txt",
      "Target_no_87_47070.txt",    "Target_no_87_47187.txt",
      "Target_no_87_48435.txt",    "Target_no_87_48817.txt",
      "Target_no_87_49138.txt",    "Target_no_87_49460.txt",
      "Target_no_87_49519.txt",    "Target_no_87_49532.txt",
      "Target_no_87_49829.txt",    "Target_no_87_50608.txt",
      "Target_no_87_54640.txt",    "Target_no_87_61082.txt",
      "Target_no_90_15727.txt",    "Target_no_90_20155.txt",
      "Target_no_90_30407.txt",    "Target_no_90_3525.txt",
      "Target_no_93_12377.txt",    "Target_no_93_1308.txt",
      "Target_no_93_34759.txt",    "Target_no_93_35447.txt",
      "Target_no_93_42214.txt",    "Target_no_93_45877.txt",
      "Target_no_93_47082.txt",    "Target_no_93_57082.txt",
  };
  FILE *fcmd = fopen("chembl_II_sets.bat", "wt");
  // commands for prepare Python test:
  fprintf(fcmd, "DEL %s\n",
          "chembl_II_sets.P.res.csv");  // clear before append results
  fprintf(fcmd, "SET PATH=%%PATH%%;C:/LIB\n");
  fprintf(fcmd, "SET PYTHONPATH=C:/Projects/RDKit/RDKit_2013_09_1\n");
  fprintf(
      fcmd,
      "ECHO P test;P Nmols;P status;P time,sec;P nAtoms;P nBonds;P MCS >%s\n",
      "chembl_II_sets.P.res.csv");

  p.Timeout = 60;
  p.Verbose = false;

  for (auto &i : test) {
    std::string smiName = std::string("chembl_II_sets/") + i;
    std::string testsmi =
        testChEMBL_Txt(smiName.c_str(), th, "chembl_II_sets.C.res.csv");
    fprintf(fcmd, "fmcs_bench.py --timeout %u %s >>%s\n", p.Timeout,
            testsmi.c_str(),
            "chembl_II_sets.P.res.csv");  // command for the same Python test
  }
  fclose(fcmd);
}

void testChEMBL_TxtSLOW_chembl_II_sets(double th = 1.0) {
  FILE *fres = fopen("chembl_II_sets.SLOW.C++.res.csv", "wt");
  fprintf(fres, "test;threshold;t,sec;atoms;bonds;mcs\n");
  fclose(fres);
  const char *test[] = {
      "Target_no_10980_51302.txt", "Target_no_114_31443.txt",
      "Target_no_10260_54285.txt", "Target_no_11489_37339.txt",
      "Target_no_10980_52937.txt", "Target_no_114_48395.txt",
      "Target_no_10280_45765.txt", "Target_no_10188_50681.txt",
      "Target_no_114_46087.txt",   "Target_no_10188_58358.txt",
      "Target_no_11140_54121.txt", "Target_no_114_37208.txt",
      "Target_no_10193_53483.txt", "Target_no_10980_31623.txt",
      "Target_no_10280_60672.txt", "Target_no_10188_45279.txt",
      "Target_no_11140_49860.txt", "Target_no_10280_53081.txt",
      "Target_no_11489_46089.txt", "Target_no_10188_54039.txt",
      "Target_no_114_34747.txt",   "Target_no_11365_30331.txt",
      "Target_no_10188_48029.txt", "Target_no_114_16827.txt",
      "Target_no_100_30745.txt",   "Target_no_108_49591.txt",
      "Target_no_107_49591.txt",   "Target_no_10980_35957.txt",
      "Target_no_11489_37318.txt", "Target_no_10188_58265.txt",
      "Target_no_107_58879.txt",   "Target_no_11140_37272.txt",
      "Target_no_10188_39262.txt", "Target_no_10280_47928.txt",
      "Target_no_107_49345.txt",   "Target_no_10188_20244.txt",
      "Target_no_10980_20853.txt", "Target_no_11365_58566.txt",
      "Target_no_114_44562.txt",   "Target_no_100_16613.txt",
      "Target_no_11489_39561.txt", "Target_no_10434_35926.txt",
      "Target_no_10980_31508.txt", "Target_no_11489_34818.txt",
      "Target_no_10188_58866.txt", "Target_no_11489_58958.txt",
      "Target_no_11140_39472.txt", "Target_no_10980_5739.txt",
      "Target_no_11489_54754.txt", "Target_no_10260_38526.txt",
      "Target_no_11489_58262.txt", "Target_no_107_34921.txt",
      "Target_no_107_30866.txt",   "Target_no_108_30866.txt",
      "Target_no_10980_36641.txt", "Target_no_10980_30840.txt",
      "Target_no_107_31249.txt",   "Target_no_11140_53395.txt",
      "Target_no_10193_46700.txt", "Target_no_10980_30994.txt",
      "Target_no_11140_37038.txt",
  };
  for (auto &i : test) {
    testChEMBL_Txt((std::string("chembl_II_sets/") + i).c_str(), th,
                   "chembl_II_sets.SLOW.C++.res.csv");
  }
}

void testChEMBLdat(const char *test, double th = 1.0) {
  std::cout << "\ntestChEMBLdat() " << test << "\n";
  std::vector<ROMOL_SPTR> mols;
  char smiles[4096];
  unsigned int n = 0;
  FILE *f = fopen(test, "rt");
  if (!f) {
    perror("fopen testChEMBLdat()");
    return;
  }
  FILE *fs = fopen((std::string(test) + ".smi").c_str(), "wt");
  std::cout << "Loading SMILES ... \n";
  t0 = nanoClock();
  while (fgets(smiles, sizeof(smiles), f)) {
    std::cout << "\rLine: " << ++n << " ";
    if ('#' != smiles[0] && ' ' != smiles[0] &&
        '/' != smiles[0]) {  // commented to skip
      mols.emplace_back(SmilesToMol(getSmilesOnlyChEMBL(smiles)));
      fputs(getSmilesOnlyChEMBL(smiles).c_str(), fs);
    }
  }
  fclose(f);
  fclose(fs);
  printTime();
  std::cout << "FIND MCS in " << mols.size() << " molecules.\n\n";
  t0 = nanoClock();
  p.Threshold = th;
  MCSResult res = findMCS(mols, &p);
  std::cout << "MCS : " << res.SmartsString << " " << res.NumAtoms << " atoms, "
            << res.NumBonds << " bonds\n";
  printTime();
}

void testChEMBLdatALL(double th = 1.0) {
  const char *test[] = {
      "cmp_list_ChEMBL_100126_actives.dat",
      "cmp_list_ChEMBL_100579_actives.dat",
      "cmp_list_ChEMBL_100_actives.dat",
      "cmp_list_ChEMBL_10188_actives.dat",
      "cmp_list_ChEMBL_10193_actives.dat",
      "cmp_list_ChEMBL_10198_actives.dat",
      "cmp_list_ChEMBL_10260_actives.dat",
      "cmp_list_ChEMBL_10280_actives.dat",
      "cmp_list_ChEMBL_10378_actives.dat",
      "cmp_list_ChEMBL_10417_actives.dat",
      "cmp_list_ChEMBL_10434_actives.dat",
      "cmp_list_ChEMBL_10475_actives.dat",
      "cmp_list_ChEMBL_10498_actives.dat",
      "cmp_list_ChEMBL_104_actives.dat",
      "cmp_list_ChEMBL_10579_actives.dat",
      "cmp_list_ChEMBL_105_actives.dat",
      "cmp_list_ChEMBL_10752_actives.dat",
      "cmp_list_ChEMBL_10773_actives.dat",
      "cmp_list_ChEMBL_107_actives.dat",
      "cmp_list_ChEMBL_108_actives.dat",
      "cmp_list_ChEMBL_10927_actives.dat",
      "cmp_list_ChEMBL_10980_actives.dat",
      "cmp_list_ChEMBL_11085_actives.dat",
      "cmp_list_ChEMBL_11140_actives.dat",
      "cmp_list_ChEMBL_11225_actives.dat",
      "cmp_list_ChEMBL_11279_actives.dat",
      "cmp_list_ChEMBL_11336_actives.dat",
      "cmp_list_ChEMBL_11359_actives.dat",
      "cmp_list_ChEMBL_11365_actives.dat",
      "cmp_list_ChEMBL_11442_actives.dat",
      "cmp_list_ChEMBL_11488_actives.dat",
      "cmp_list_ChEMBL_11489_actives.dat",
      "cmp_list_ChEMBL_114_actives.dat",
      "cmp_list_ChEMBL_11534_actives.dat",
      "cmp_list_ChEMBL_11536_actives.dat",
      "cmp_list_ChEMBL_11575_actives.dat",
      "cmp_list_ChEMBL_11631_actives.dat",
      "cmp_list_ChEMBL_11682_actives.dat",
      "cmp_list_ChEMBL_116_actives.dat",
      "cmp_list_ChEMBL_121_actives.dat",
      "cmp_list_ChEMBL_12209_actives.dat",
      "cmp_list_ChEMBL_12252_actives.dat",
      "cmp_list_ChEMBL_12261_actives.dat",
      "cmp_list_ChEMBL_12670_actives.dat",
      "cmp_list_ChEMBL_12679_actives.dat",
      "cmp_list_ChEMBL_126_actives.dat",
      "cmp_list_ChEMBL_12840_actives.dat",
      "cmp_list_ChEMBL_12911_actives.dat",
      "cmp_list_ChEMBL_12952_actives.dat",
      "cmp_list_ChEMBL_12968_actives.dat",
      "cmp_list_ChEMBL_13001_actives.dat",
      "cmp_list_ChEMBL_130_actives.dat",
      "cmp_list_ChEMBL_134_actives.dat",
      "cmp_list_ChEMBL_15_actives.dat",
      "cmp_list_ChEMBL_165_actives.dat",
      "cmp_list_ChEMBL_17045_actives.dat",
      "cmp_list_ChEMBL_18061_actives.dat",
      "cmp_list_ChEMBL_19905_actives.dat",
      "cmp_list_ChEMBL_20014_actives.dat",
      "cmp_list_ChEMBL_20174_actives.dat",
      "cmp_list_ChEMBL_219_actives.dat",
      "cmp_list_ChEMBL_234_actives.dat",
      "cmp_list_ChEMBL_237_actives.dat",
      "cmp_list_ChEMBL_259_actives.dat",
      "cmp_list_ChEMBL_25_actives.dat",
      "cmp_list_ChEMBL_276_actives.dat",
      "cmp_list_ChEMBL_28_actives.dat",
      "cmp_list_ChEMBL_36_actives.dat",
      "cmp_list_ChEMBL_43_actives.dat",
      "cmp_list_ChEMBL_51_actives.dat",
      "cmp_list_ChEMBL_52_actives.dat",
      "cmp_list_ChEMBL_61_actives.dat",
      "cmp_list_ChEMBL_65_actives.dat",
      "cmp_list_ChEMBL_72_actives.dat",
      "cmp_list_ChEMBL_87_actives.dat",
      "cmp_list_ChEMBL_8_actives.dat",
      "cmp_list_ChEMBL_90_actives.dat",
      "cmp_list_ChEMBL_93_actives.dat",
      "cmp_list_ChEMBL_zinc_decoys.dat",
  };
  for (auto &i : test) {
    testChEMBLdat(
        (std::string("benchmarking_platform-master/compounds/ChEMBL/") + i)
            .c_str(),
        th);
  }
}

void testTarget_no_10188_30149() {
  std::cout << "\ntestTarget_no_10188_30149()\n";
  std::vector<ROMOL_SPTR> mols;
  const char *smi[] = {
      // Target_no_10188_30149.txt // VERY SLOWER than Python
      "CN(C)CCNC(=O)c1ccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc32)cc1 CHEMBL399167",
      "O=C(O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc32)c1 CHEMBL197613",
      "c1ccc(Nc2ccc3c(c2)[nH]nc3-c2ccccc2)cc1 CHEMBL383177",  /// == QUERY
      "NC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc32)c1 CHEMBL199136",
      "Clc1ccccc1Nc1ccc2c(c1)n[nH]c2-c1ccccc1 CHEMBL440566",
      "O=C(NCCCN1CCOCC1)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc32)c1 CHEMBL198687",
      "O=C(O)c1ccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc32)cc1 CHEMBL197698",
      "O=C(NC1CCNCC1)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc32)c1 CHEMBL194806",
      "COc1ccccc1Nc1ccc2c(c1)[nH]nc2-c1ccccc1 CHEMBL254443",
      "CN(C)CCNC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc32)c1 CHEMBL198821",
  };
  for (auto &i : smi) {
    mols.emplace_back(SmilesToMol(getSmilesOnly(i)));
  }
  t0 = nanoClock();
#ifdef _DEBUG  // check memory leaks
  _CrtMemState _ms;
  _CrtMemCheckpoint(&_ms);
#endif
  {
    MCSResult res = findMCS(mols, &p);
    std::cout << "MCS: " << res.SmartsString << " " << res.NumAtoms
              << " atoms, " << res.NumBonds << " bonds\n";
  }
#ifdef _DEBUG  // check memory leaks
  _CrtMemDumpAllObjectsSince(&_ms);
#endif
  printTime();
}

void testTarget_no_10188_49064() {
  std::cout << "\ntestTarget_no_10188_49064()\n";
  std::vector<ROMOL_SPTR> mols;
  // clang-format off
  const char* smi[] = {
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)nc21",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCl)cc3)nc21",
      "Cn1c2nc(Nc3ccc(NC(=O)CCN)cc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(COCC(O)CO)c3)nc21",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(O)cc3)nc21",
      "CC(=O)Nc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1",
      "Cn1c2nc(Nc3ccc(N)cc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3)nc21",
      "Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NCC(O)CO)cc3)nc21",
      "CCc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1",
      "Cn1c2nc(Nc3cccc(N)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O",
      "CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCO)cc3)nc21",
      "Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(I)cc3)nc21",
      "CN1CCN(C(=O)c2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1",
  };
  // clang-format on
  for (auto &i : smi) {
    mols.emplace_back(SmilesToMol(getSmilesOnly(i)));
  }
  t0 = nanoClock();
  MCSResult res = findMCS(mols, &p);
  std::cout << "MCS: " << res.SmartsString << " " << res.NumAtoms << " atoms, "
            << res.NumBonds << " bonds\n";
  printTime();
}

void testCmndLineSMILES(int argc, const char *argv[]) {
  std::vector<ROMOL_SPTR> mols;
  for (int i = 1; i < argc; i++) {
    mols.emplace_back(SmilesToMol(argv[i]));
  }
  MCSResult res = findMCS(mols);
  std::cout << "MCS: " << res.SmartsString << " " << res.NumAtoms << " atoms, "
            << res.NumBonds << " bonds\n";
  printTime();
}

double testFileSDF(const char *test) {
  std::cout << "\ntestFileSDF(): " << test << "\n";
  std::vector<ROMOL_SPTR> mols;
  std::string fn(test);
  RDKit::SDMolSupplier suppl(fn);
  while (!suppl.atEnd()) {
    ROMol *m = suppl.next();
    if (m) {
      mols.emplace_back(m);
    }
  }
  t0 = nanoClock();
  MCSResult res = findMCS(mols, &p);
  double t = (nanoClock() - t0) / 1000000.;
  std::cout << "MCS: " << res.SmartsString << " " << res.NumAtoms << " atoms, "
            << res.NumBonds << " bonds\n";
  printTime();
  return t;
}

void testFileSDF_RandomSet_SMI(
    const char *path = "benchmark",
    const char *test = "chembl13-10000-random-pairs.sdf") {
  p.Timeout = 60;
  p.Verbose = false;
  // unsigned long long To = nanoClock();

  std::cout << "\ntestFileSDF_RandomSet(): " << path << "/" << test << "\n";
  std::vector<ROMOL_SPTR> mols;
  FILE *fcsv =
      fopen((std::string(path) + "_" + test + ".SMI.C.csv").c_str(), "wt");
  fprintf(fcsv,
          "test;Nmols;status;t,sec;nAtoms;nBonds;C++ MCS; E status;E t,sec;E "
          "nAtoms;E nBonds;E C++ MCS\n");

  bool fileExist = true;
  unsigned int n = 1;
  for (; fileExist; n++) {
    char smiName[256];
    sprintf(smiName, "%s/smiles/%s.%u.smi", path, test, n);
    FILE *fsmi = fopen(smiName, "rt");
    if (!fsmi) {
      fileExist = false;
      break;
    }
    char smiles[4096];
    while (fgets(smiles, sizeof(smiles), fsmi)) {
      mols.emplace_back(SmilesToMol(getSmilesOnly(smiles)));
    }
    fclose(fsmi);
    if (mols.size() > 1) {
      t0 = nanoClock();
      MCSResult res = findMCS(mols, &p);
      double t = (nanoClock() - t0) / 1000000.;
      printTime();
      std::cout << n << " MCS: " << res.SmartsString << " " << res.NumAtoms
                << " atoms, " << res.NumBonds << " bonds\n";
      fprintf(fcsv, "%u;%lu;%s;%.3f;%u;%u;%s;", n, mols.size(),
              res.isCompleted() ? " " : "TIMEOUT", t, res.NumAtoms,
              res.NumBonds, res.SmartsString.c_str());
    }
    if (mols.size() > 1) {
      p.BondTyper = MCSBondCompareOrderExact;
      t0 = nanoClock();
      MCSResult res = findMCS(mols, &p);
      double t = (nanoClock() - t0) / 1000000.;
      printTime();
      std::cout << n << " MCS: " << res.SmartsString << " " << res.NumAtoms
                << " atoms, " << res.NumBonds << " bonds\n";
      fprintf(fcsv, "%u;%lu;%s;%.3f;%u;%u;%s\n", n, mols.size(),
              res.isCompleted() ? " " : "TIMEOUT", t, res.NumAtoms,
              res.NumBonds, res.SmartsString.c_str());
      p.BondTyper = MCSBondCompareOrder;
    }
    mols.clear();
  }
  fclose(fcsv);
}

void testFileSDF_RandomSet(const char *test = "chembl13-10000-random-pairs.sdf",
                           const char *path = "benchmark") {
  p.Timeout = 60;
  p.Verbose = false;

  // unsigned long long To = nanoClock();

  std::cout << "\ntestFileSDF_RandomSet(): " << path << "/" << test << "\n";
  std::vector<ROMOL_SPTR> mols;
  std::vector<ROMOL_SPTR> all_mols;
  FILE *fall = fopen((std::string(path) + "_ALL.P.bat").c_str(), "at");
  fprintf(fall, "CALL %s\n",
          (std::string(path) + "_" + test + ".P.bat").c_str());
  fclose(fall);
  FILE *fcmd = fopen((std::string(path) + "_" + test + ".P.bat").c_str(), "wt");
  FILE *fcsv = fopen((std::string(path) + "_" + test + ".C.csv").c_str(), "wt");
  fprintf(fcsv,
          "test;Nmols;status;t,sec;nAtoms;nBonds;C++ MCS; E status;E t,sec;E "
          "nAtoms;E nBonds;E C++ MCS\n");
  std::string fn(std::string(path) + "/" + test);
  RDKit::MolSupplier *suppl = nullptr;
  try {
    if ('f' == test[strlen(test) - 1]) {  // sdf file
      suppl = new RDKit::SDMolSupplier(fn);
    } else if ('i' == test[strlen(test) - 1]) {  // smi file
      suppl = new RDKit::SmilesMolSupplier(fn);
    }
  } catch (...) {
    std::cout << "ERROR: RDKit could not load input file"
              << "\n";
    fclose(fcsv);
    fclose(fcmd);
    return;
  }
  if (!suppl) {
    std::cout << "ERROR: unsupported input file format"
              << "\n";
    fclose(fcsv);
    fclose(fcmd);
    return;
  }
  // commands for prepare Python test:
  fprintf(fcmd, "DEL %s\n",
          (std::string(path) + "_" + test + ".P.csv")
              .c_str());  // clear before append results
  fprintf(fcmd, "SET PATH=%%PATH%%;C:/LIB\n");
  fprintf(fcmd, "SET PYTHONPATH=C:/Projects/RDKit/RDKit_2013_09_1\n");
  fprintf(
      fcmd,
      "ECHO P test;P Nmols;P status;P time,sec;P nAtoms;P nBonds;P MCS >%s\n",
      (std::string(path) + "_" + test + ".P.csv").c_str());

  unsigned int n = 1;
  std::cout
      << "\n****** Load all molecules from SFD and PAIR SET test *********\n\n";
  for (; !suppl->atEnd(); n++) {
    char smiName[256];
    sprintf(smiName, "%s/smiles/%s.%u.smi", path, test, n);
    FILE *fsmi = fopen(smiName, "wt");
    if (!fsmi) {
      std::cout << "ERROR: could not create SMI file " << smiName << "\n";
      delete suppl;
      fclose(fcsv);
      fclose(fcmd);
      return;
    }
    ROMol *m = nullptr;
    for (int i = 0; i < 2 && !suppl->atEnd(); i++) {  // load sequential pair
      m = suppl->next();
      if (m) {
        mols.emplace_back(m);
        all_mols.push_back(mols.back());
        fprintf(fsmi, "%s Mol%u\n", MolToSmiles(*m).c_str(), n + i);
      }
    }
    fclose(fsmi);
    if (mols.size() < 2) {
      unlink(smiName);
      n--;
    } else {
      fprintf(fcmd,
              "fmcs_bench.py --id %u --timeout %u --threshold %.2f %s >>%s\n",
              n, p.Timeout, p.Threshold, smiName,
              (std::string(path) + "_" + test + ".P.csv")
                  .c_str());  // command for the same Python test

      if (mols.size() > 1) {
        t0 = nanoClock();
        MCSResult res = findMCS(mols, &p);
        double t = (nanoClock() - t0) / 1000000.;
        if (t < 0.00001) {
          t = 0.00001;  // avoid division by zero
        }
        printTime();
        std::cout << n << " MCS: " << res.SmartsString << " " << res.NumAtoms
                  << " atoms, " << res.NumBonds << " bonds\n";
        fprintf(fcsv, "%u;%lu;%s;%.5f;%u;%u;%s;", n, mols.size(),
                res.isCompleted() ? " " : "TIMEOUT", t, res.NumAtoms,
                res.NumBonds, res.SmartsString.c_str());
      }
      if (mols.size() > 1) {
        p.BondTyper = MCSBondCompareOrderExact;
        t0 = nanoClock();
        MCSResult res = findMCS(mols, &p);
        double t = (nanoClock() - t0) / 1000000.;
        if (t < 0.00001) {
          t = 0.00001;  // avoid division by zero
        }
        printTime();
        std::cout << n << " MCS: " << res.SmartsString << " " << res.NumAtoms
                  << " atoms, " << res.NumBonds << " bonds\n";
        fprintf(fcsv, "%s;%.5f;%u;%u;%s\n", res.isCompleted() ? " " : "TIMEOUT",
                t, res.NumAtoms, res.NumBonds, res.SmartsString.c_str());
        p.BondTyper = MCSBondCompareOrder;
      }
    }
    mols.clear();
  }
  delete (suppl);

  std::cout << "\n****** RANDOM SET test *********\n\n";
  const unsigned int N_RandomTests = all_mols.size() * 7;
  srand(1);  // make stable pseudorandom sequence
  for (; n <= N_RandomTests; n++) {
    char smiName[256];
    sprintf(smiName, "%s/smilesRAND/%s.%u.smi", path, test, n);
    FILE *fsmi = fopen(smiName, "wt");
    fprintf(fcmd,
            "fmcs_bench.py --id %u --timeout %u --threshold %.2f %s >>%s\n", n,
            p.Timeout, p.Threshold, smiName,
            (std::string(path) + "_" + test + ".P.csv")
                .c_str());  // command for the same Python test
    // ROMol *m=0;
    unsigned int iN = 3 + rand() % 32;
    for (unsigned int i = 0; i < iN; i++) {  // load random set
      mols.push_back(all_mols[rand() % (all_mols.size() - 1)]);
      fprintf(fsmi, "%s Mol%u\n", MolToSmiles(*mols.back()).c_str(), n + i);
    }
    fclose(fsmi);
    if (mols.size() > 1) {
      t0 = nanoClock();
      MCSResult res = findMCS(mols, &p);
      double t = (nanoClock() - t0) / 1000000.;
      if (t < 0.00001) {
        t = 0.00001;  // avoid division by zero
      }
      printTime();
      std::cout << n << " MCS: " << res.SmartsString << " " << res.NumAtoms
                << " atoms, " << res.NumBonds << " bonds\n";
      fprintf(fcsv, "%u;%lu;%s;%.5f;%u;%u;%s;", n, mols.size(),
              res.isCompleted() ? " " : "TIMEOUT", t, res.NumAtoms,
              res.NumBonds, res.SmartsString.c_str());
    }
    if (mols.size() > 1) {
      p.BondTyper = MCSBondCompareOrderExact;
      t0 = nanoClock();
      MCSResult res = findMCS(mols, &p);
      double t = (nanoClock() - t0) / 1000000.;
      if (t < 0.00001) {
        t = 0.00001;  // avoid division by zero
      }
      printTime();
      std::cout << n << " MCS: " << res.SmartsString << " " << res.NumAtoms
                << " atoms, " << res.NumBonds << " bonds\n";
      fprintf(fcsv, "%s;%.5f;%u;%u;%s\n", res.isCompleted() ? " " : "TIMEOUT",
              t, res.NumAtoms, res.NumBonds, res.SmartsString.c_str());
      p.BondTyper = MCSBondCompareOrder;
    }
    mols.clear();
  }
  fclose(fcsv);
  fclose(fcmd);

  std::cout << "\n****** BIG MCS RANDOM SET test *********\n\n";

  unsigned int maxMol = 0;
  for (auto &all_mol : all_mols) {
    if (maxMol < all_mol->getNumBonds()) {
      maxMol = all_mol->getNumBonds();
    }
  }
  const unsigned int N_BigRandomTests =
      all_mols.size() > 2000 ? all_mols.size() / 2 : all_mols.size() * 2;
  const unsigned int N_BigRandomTestsAttempts = all_mols.size() * 130;
  const unsigned int SizeOfBigMCS_ForBigRandomTests =
      maxMol < 24 ? maxMol * 2 / 3 : 21;

  fall = fopen((std::string(path) + "_ALL_BIG.P.bat").c_str(), "at");
  fprintf(fall, "CALL %s\n",
          (std::string(path) + "_" + test + ".BIG_MCS.P.bat").c_str());
  fclose(fall);
  fcmd =
      fopen((std::string(path) + "_" + test + ".BIG_MCS.P.bat").c_str(), "wt");
  fcsv =
      fopen((std::string(path) + "_" + test + ".BIG_MCS.C.csv").c_str(), "wt");
  fprintf(fcsv,
          "test;Nmols;status;t,sec;nAtoms;nBonds;C++ MCS; E status;E t,sec;E "
          "nAtoms;E nBonds;E C++ MCS\n");

  const unsigned int n1 = n;
  fprintf(fcmd, "DEL %s\n",
          (std::string(path) + "_" + test + ".BIG_MCS.P.csv")
              .c_str());  // clear before append results
  fprintf(fcmd, "SET PATH=%%PATH%%;C:/LIB\n");
  fprintf(fcmd, "SET PYTHONPATH=C:/Projects/RDKit/RDKit_2013_09_1\n");
  fprintf(
      fcmd,
      "ECHO P test;P Nmols;P status;P time,sec;P nAtoms;P nBonds;P MCS >%s\n",
      (std::string(path) + "_" + test + ".BIG_MCS.P.csv").c_str());
  for (size_t jn = 0;
       jn < N_BigRandomTestsAttempts && n - n1 <= N_BigRandomTests; jn++) {
    char smiName[512];
    sprintf(smiName, "%s/smilesBIG/%s.%u.smi", path, test, n);
    // ROMol *m=0;
    unsigned int iN = 2 + rand() % 24;
    mols.clear();
    for (size_t i = 0; i < iN; i++) {  // load random set
      for (size_t ij = 0; ij < all_mols.size() / 2; ij++) {
        unsigned int mi = rand() % (all_mols.size() - 1);
        if (all_mols[mi]->getNumBonds() < SizeOfBigMCS_ForBigRandomTests) {
          continue;
        }
        mols.push_back(all_mols[mi]);
        break;
      }
    }
    MCSResult res;
    if (mols.size() > 1) {
      t0 = nanoClock();
      res = findMCS(mols, &p);
      double t = (nanoClock() - t0) / 1000000.;
      if (t < 0.00001) {
        t = 0.00001;  // avoid division by zero
      }
      printTime();
      std::cout << n << " MCS: " << res.SmartsString << " " << res.NumAtoms
                << " atoms, " << res.NumBonds << " bonds\n";
      if (res.NumBonds >= SizeOfBigMCS_ForBigRandomTests && res.isCompleted()) {
        fprintf(fcsv, "%u;%lu;%s;%.5f;%u;%u;%s;", n, mols.size(),
                res.isCompleted() ? " " : "TIMEOUT", t, res.NumAtoms,
                res.NumBonds, res.SmartsString.c_str());
        fprintf(fcmd,
                "fmcs_bench.py --id %u --timeout %u --threshold %.2f %s >>%s\n",
                n, p.Timeout, p.Threshold, smiName,
                (std::string(path) + "_" + test + ".BIG_MCS.P.csv")
                    .c_str());  // command for the same Python test
        n++;
      }
    }
    if (res.NumBonds >= SizeOfBigMCS_ForBigRandomTests && res.isCompleted()) {
      FILE *fsmi = fopen(smiName, "wt");
      for (size_t i = 0; i < mols.size(); i++) {  // load random set
        fprintf(fsmi, "%s Mol%u\n", MolToSmiles(*mols[i]).c_str(),
                rdcast<unsigned int>(n + i));
      }
      fclose(fsmi);
    }
    if (res.NumBonds >= SizeOfBigMCS_ForBigRandomTests && res.isCompleted()) {
      p.BondTyper = MCSBondCompareOrderExact;
      t0 = nanoClock();
      res = findMCS(mols, &p);
      double t = (nanoClock() - t0) / 1000000.;
      if (t < 0.00001) {
        t = 0.00001;  // avoid division by zero
      }
      printTime();
      std::cout << n << " MCS: " << res.SmartsString << " " << res.NumAtoms
                << " atoms, " << res.NumBonds << " bonds\n";
      fprintf(fcsv, "%s;%.5f;%u;%u;%s\n", res.isCompleted() ? " " : "TIMEOUT",
              t, res.NumAtoms, res.NumBonds, res.SmartsString.c_str());
      p.BondTyper = MCSBondCompareOrder;
    }
    mols.clear();
  }
  fclose(fcsv);
  fclose(fcmd);

  t0 = T0;
  std::cout << n << " tests processed\n";
  printTime();
}

void testFileSMILES(const char *test) {
  std::vector<ROMOL_SPTR> mols;
  char smiles[4096];
  unsigned int n = 0;
  FILE *f = fopen(test, "rt");
  std::cout << "Loading SMILES ... \n";
  while (fgets(smiles, sizeof(smiles), f)) {
    std::cout << "\rLine: " << ++n << " ";
    if ('#' != smiles[0] && ' ' != smiles[0] &&
        '/' != smiles[0]) {  // commented to skip
      //            if(strlen(smiles) > 92) // minimal query size !!!
      mols.emplace_back(SmilesToMol(getSmilesOnly(smiles)));
    }
  }
  fclose(f);
  printTime();
  std::cout << "FIND MCS in " << mols.size() << " molecules.\n\n";
  t0 = nanoClock();
  MCSResult res = findMCS(mols, &p);
  std::cout << "MCS : " << res.SmartsString << " " << res.NumAtoms << " atoms, "
            << res.NumBonds << " bonds\n";
  printTime();
}

//====================================================================================================
//====================================================================================================

void testGregSDFFileSetFiltered() {
  const std::string sdf_dir("Greg'sComparision/data/filtered/");
  const char *sdf[] = {
      // fmcs: 	0.11		27	29
      // beta2_adrenergic_aid465635.filtered.sdf
      // O=C(O)C1:C:C:C(C2:C:C:C(CCNCC(O)C3:C:C:C:C:C:3):C:C:2):C:C:1
      "beta2_adrenergic_aid465635.filtered.sdf",
      // fmcs: 	1.90		22	23
      // beta2_adrenergic_aid578239.filtered.sdf
      // CNC1:C:C:C(CCNCC(O)COC2:C:C:C:C:C:2):C:C:1
      "beta2_adrenergic_aid578239.filtered.sdf",
      // fmcs: 	1.88		22	23
      // beta2_adrenergic_aid578240.filtered.sdf
      // CNC1:C:C:C(CCNCC(O)COC2:C:C:C:C:C:2):C:C:1
      "beta2_adrenergic_aid578240.filtered.sdf",
      // fmcs: 	0.07		17	18
      // beta2_adrenergic_aid759384.filtered.sdf
      // CCNCC(O)C1:C:C:C(O):C2:N:C(=O):[SH]:C:2:1
      "beta2_adrenergic_aid759384.filtered.sdf",
      // fmcs: 	1.01		25	25
      // d3_aid329485.filtered.sdf
      // C:C:C:C:C:CC(=O)NCCCCN1CCN(C:C:C:C:C:C)CC1
      "d3_aid329485.filtered.sdf",
      // fmcs: 	0.13		20	21
      // d3_aid367038.filtered.sdf	C:C:C:C:N:C:CCN1CCN(C2:C:C:C:C:C:2)CC1
      "d3_aid367038.filtered.sdf",
      // fmcs: 	0.78		27	29
      // d3_aid563533.filtered.sdf
      // O=C(C:C:C1:C:C:C:C:C:1)NCCCCN1CCN(C2:C:C:C:C:C:2)CC1
      "d3_aid563533.filtered.sdf",
      // fmcs: 	0.09		14	14
      // d3_aid563770.filtered.sdf	CCCN(CC)C(=O)C1:C:C:C:C:C:1
      "d3_aid563770.filtered.sdf",
      // fmcs: 	0.14		22	24
      // d3_aid578980.filtered.sdf
      // C(:C:N:C1:C:C:N:C:N:1)CN1CCN(C2:C:C:C:C:C:2)CC1
      "d3_aid578980.filtered.sdf",
      // fmcs: 	0.20		15	17
      // d3_aid58783.filtered.sdf	CCN1CC2COC3:C:C:C:C:C:3C2C1
      "d3_aid58783.filtered.sdf",
      // fmcs: 	0.08		14	14
      // d3_aid62278.filtered.sdf	C:C(CNCC):N:CC1:C:C:C:C:C:1
      "d3_aid62278.filtered.sdf",
      // fmcs: 	0.05		7	7	d3_aid62281.filtered.sdf
      // CC1:C:C:C:C:C:1
      "d3_aid62281.filtered.sdf",
      // fmcs: 	33.13		26	27
      // d3_aid62457.filtered.sdf
      // CC(=O)NCCCCN1CCC2:C:C:C(OS(=O)(=O)C(F)(F)F):C:C:2C1
      "d3_aid62457.filtered.sdf",
      // fmcs: 	0.08		14	15
      // d3_aid62774.filtered.sdf	CCN1CCCC(C2:C:C:C:C:C:2)C1
      "d3_aid62774.filtered.sdf",
      // fmcs: 	0.33		14	14
      // d3_aid642590.filtered.sdf	C:C:C:C:C:C:CCN1CCCCC1
      "d3_aid642590.filtered.sdf",
  };

  double totalT = 0.;
  for (auto &i : sdf) {
    totalT += testFileSDF((sdf_dir + i).c_str());
  }
  printf(
      "\nTOTAL Time elapsed %.2lf "
      "seconds\n================================================\n",
      totalT);
}
//====================================================================================================
//====================================================================================================

int main(int argc, const char *argv[]) {
  p.Verbose = true;

// use maximum CPU resources to increase time measuring accuracy and stability
// in multi process environment
#ifdef WIN32
  //    SetPriorityClass (GetCurrentProcess(), REALTIME_PRIORITY_CLASS );
  SetThreadPriority(GetCurrentThread(), THREAD_PRIORITY_HIGHEST);
#else
  setpriority(PRIO_PROCESS, getpid(), -20);
#endif

  T0 = nanoClock();
  t0 = nanoClock();

  // testFileSDF_RandomSet("cmp_list_ChEMBL_12209_actives.dat.smi");   //FAST
  // Test
  // a lot of benchmark tests
  testChEMBL_TxtALL_chembl_II_sets();
  testFileSDF_RandomSet("chembl13-10000-random-pairs.sdf");
  testFileSDF_RandomSet("chembl13_pairs.smi");
  testFileSDF_RandomSet("chembl13_knearest_2.smi");
  testFileSDF_RandomSet("chembl13_knearest_10.smi");
  testFileSDF_RandomSet("chembl13_knearest_100.smi");
  p.Threshold = 0.8;
  testFileSDF_RandomSet("chembl13_threshold_80.smi");
  p.Threshold = 0.9;
  testFileSDF_RandomSet("chembl13_threshold_90.smi");
  ////    testFileSDF_RandomSet("");
  return 0;
  //------------------------
  /*
  //    p.BondTyper = MCSBondCompareOrderExact;
      testChEMBL_Txt("chembl_II_sets/Target_no_10980_51302.txt"); // 271 sec
  SLOW
  !!!
  //    return 0;

   //   testChEMBL_TxtALL_chembl_II_sets();
   //   testTarget_no_10188_30149();
  //    return 0;
      // SLOW tests
      test330();
      testChEMBL_Txt("chembl_II_sets/Target_no_10980_52937.txt");
      testChEMBL_Txt("chembl_II_sets/Target_no_11489_37339.txt");
      testChEMBL_Txt("chembl_II_sets/Target_no_10260_54285.txt");
      testChEMBL_Txt("chembl_II_sets/Target_no_10980_51302.txt"); // 271 sec
  SLOW
  !!!
  */

#ifdef xxWIN32  // brief test set for testing and issue investigation
#ifdef _DEBUG   // check memory leaks
  _CrtMemState _ms;
  _CrtMemCheckpoint(&_ms);
#endif
  // while(1)   // check memory leaks in TaskManager or 'top -p ...'
#ifdef _DEBUG  // check memory leaks
  _CrtMemDumpAllObjectsSince(&_ms);
#endif
  // testChEMBL_TxtALL_chembl_II_sets();
  // testChEMBL_Txt("chembl_II_sets/Target_no_10980_51302.txt"); // 271 sec
  // SLOW !!!
  return 0;

  {
    RWMol *m = SmilesToMol(
        "[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]2:[#6]:[#6]:[#6]3:[#6](:[#"
        "6]:2):[#7]:[#7]:[#6]:3-[#6]4:[#6]:[#6]:[#6]:[#6]:[#6]:4");
#ifdef _DEBUG  // check memory leaks
    _CrtMemState _ms;
    _CrtMemCheckpoint(&_ms);
#endif
    std::cout << MolToSmarts(*m, true) << "\n";
    //    while(1)   // check memory leaks
    testTarget_no_10188_30149();
    testTarget_no_10188_49064();

#ifdef _DEBUG  // check memory leaks
    _CrtMemDumpAllObjectsSince(&_ms);
#endif
    delete m;
    return 0;

    //    while(true) // MT test
    //        test330();
    testChEMBLdatALL();
    testGregSDFFileSetFiltered();
    /*
        testChEMBLdat("cmp_list_ChEMBL_100126_actives.dat");
        testChEMBLdat("cmp_list_ChEMBL_100126_actives.dat", 0.8);
        testChEMBLdat("cmp_list_ChEMBL_12209_actives.dat");
    */
    return 0;

    //    testFileSDF("Greg'sComparision/data/filtered/d3_aid58783.filtered.sdf");

    //    testGregSDFFileSetFiltered();
    // return 0;

    return 0;

    //    testGregSDFFileSetFiltered();
    // return 0;

    std::vector<unsigned int> tc;
    tc.push_back(90);
    tc.push_back(326);
    tc.push_back(330);
    // 992 PYTHON 20 21 N1(-C-C=C(-c2:c(:c:c:c):c:n:c:2)-C-C-1)-C-C-C-C-C-C
    // 992 . 1    27 28 1.10 CNcc(CCCCCN1CCC(=CC1)c1cncc1ccc)cccc
    // now        25 26

    /*
        tc.push_back(33);
        tc.push_back(59);
          tc.push_back(124);

        tc.push_back(345);
        tc.push_back(605);
        tc.push_back(619);
    */
    testFileMCSB(argv[1], 300, tc);
    return 0;
  }
#endif

  if (3 == argc && '-' == argv[1][0]) {
    switch (argv[1][1]) {  // ./test -s|m|b <filename with test files list>
      case 's': {          // smiles files list
        char test[256];
        FILE *f = fopen(argv[2], "rt");
        while (fgets(test, sizeof(test), f)) {
          testFileSMILES(test);
        }
        fclose(f);
      } break;
      case 'm': {  // SDF mol files list
        char test[256];
        FILE *f = fopen(argv[2], "rt");
        while (fgets(test, sizeof(test), f)) {
          testFileSDF(test);
        }
        fclose(f);
      } break;
      case 'b': {
        std::vector<unsigned int> tc;   // empty -> all
        testFileMCSB(argv[2], 30, tc);  // .mcsb
      } break;
      default:
        break;
    }
  } else if (2 == argc) {  // .sdf /.smi file
    if (0 == strcmp(argv[1] + strlen(argv[1]) - 4, ".smi")) {
      testFileSMILES(argv[1]);  // .smi
    } else if (0 == strcmp(argv[1] + strlen(argv[1]) - 4, ".sdf")) {
      testFileSDF(argv[1]);  // .sdf
    } else if (0 == strcmp(argv[1] + strlen(argv[1]) - 4, "mcsb")) {
      testFileMCSB(argv[1], 30);  // .mcsb
    } else if (0 == strcmp(argv[1] + strlen(argv[1]) - 4, ".dat")) {
      testChEMBLdat(argv[1]);  // .sdf
    } else {
      printf("UNKNOWN File Extension.\n");
    }
  } else if (argc > 1 + 2) {
    testCmndLineSMILES(argc, argv);
  } else {
    testGregSDFFileSetFiltered();
  }
  //  BOOST_LOG(rdInfoLog) <<
  //  "*******************************************************\n";

  unsigned long long t1 = nanoClock();
  double sec = double(t1 - T0) / 1000000.;
  printf("TOTAL Time elapsed %.2lf seconds\n", sec);

  return 0;
}
