// $Id$
//
//  Copyright (C) 2004-2011 Greg Landrum and Rational Discovery LLC
//
//   @@ 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.
//
#include <RDGeneral/utils.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/RDKitQueries.h>
#include <GraphMol/MolPickler.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/FileParsers/MolSupplier.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/SmilesParse/SmartsWrite.h>
#include <GraphMol/Substruct/SubstructMatch.h>

#include <RDGeneral/RDLog.h>

#include <stdlib.h>
#include <ctime>
#include <iostream>
#include <fstream>
#include <boost/algorithm/string.hpp>


using namespace RDKit;

void test1(bool doLong=0){
  std::string fName = getenv("RDBASE");
  fName += "/Code/GraphMol/test_data/canonSmiles.smi";
  
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing String Pickle Roundtrips." << std::endl;

  SmilesMolSupplier suppl(fName,"\t",0,1,false);
  
  int count = 0;
  while(!suppl.atEnd()){
    ROMol *m = suppl.next();
    TEST_ASSERT(m);

    std::string pickle;
    MolPickler::pickleMol(*m,pickle);
    TEST_ASSERT(pickle.size());

    ROMol m2;
    MolPickler::molFromPickle(pickle,m2);
    std::string smi1=MolToSmiles(*m);
    //BOOST_LOG(rdInfoLog) << smi << " " << smi1 << std::endl;
    std::string smi2=MolToSmiles(m2);
    if(smi1!=smi2){
      BOOST_LOG(rdInfoLog) << "Line: " << count << "\n  " << smi1 << "\n != \n  " << smi2 << std::endl;
    }
    TEST_ASSERT(smi1==smi2);
    delete m;
    count++;
    if(!doLong && count >= 100) break;
  }  
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}


void _createPickleFile(){
  std::string smiName = getenv("RDBASE");
  smiName += "/Code/GraphMol/test_data/canonSmiles.smi";
  std::string pklName = getenv("RDBASE");
#ifdef OLD_PICKLE
  pklName += "/Code/GraphMol/test_data/canonSmiles.v1.pkl";
#else
  pklName += "/Code/GraphMol/test_data/canonSmiles.v2.pkl";
#endif  
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "creating pickle file." << std::endl;

  SmilesMolSupplier suppl(smiName,"\t",0,1,false);
  std::ofstream outStream(pklName.c_str(),std::ios_base::binary);
  int count = 0;
  while(!suppl.atEnd()){
    ROMol *m = suppl.next();
    TEST_ASSERT(m);

    std::string pickle;
    MolPickler::pickleMol(*m,outStream);
    delete m;
    count++;
  }  
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;

}

void test2(bool doLong=0){
  std::string smiName = getenv("RDBASE");
  smiName += "/Code/GraphMol/test_data/canonSmiles.smi";
  std::string pklName = getenv("RDBASE");
  pklName += "/Code/GraphMol/test_data/canonSmiles.v1.pkl";
  
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing reading existing pickle file (v1)." << std::endl;

  SmilesMolSupplier suppl(smiName,"\t",0,1,false);
  std::ifstream inStream(pklName.c_str(),std::ios_base::binary);
  int count = 0;
  while(!suppl.atEnd()){
    ROMol *m1 = suppl.next();
    TEST_ASSERT(m1);
    ROMol m2;
    MolPickler::molFromPickle(inStream,m2);
    
    std::string smi1=MolToSmiles(*m1);
    std::string smi2=MolToSmiles(m2);

    if(smi1!=smi2){
      BOOST_LOG(rdInfoLog) << "Line: " << count << "\n  " << smi1 << "\n != \n  " << smi2 << std::endl;
    }
    TEST_ASSERT(smi1==smi2);
    delete m1;
    count++;
    if(!doLong && count >= 100) break;
  }  
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}
  

void test3(bool doLong=0){
  std::string smiName = getenv("RDBASE");
  smiName += "/Code/GraphMol/test_data/canonSmiles.smi";
  std::string pklName = getenv("RDBASE");
  pklName += "/Code/GraphMol/test_data/canonSmiles.v2.pkl";
  
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing reading existing pickle file (v2)." << std::endl;

  SmilesMolSupplier suppl(smiName,"\t",0,1,false);
  std::ifstream inStream(pklName.c_str(),std::ios_base::binary);
  int count = 0;
  while(!suppl.atEnd()){
    ROMol *m1 = suppl.next();
    TEST_ASSERT(m1);
    ROMol m2;
    MolPickler::molFromPickle(inStream,m2);
    
    std::string smi1=MolToSmiles(*m1,1);
    std::string smi2=MolToSmiles(m2,1);

    if(smi1!=smi2){
      BOOST_LOG(rdInfoLog) << "Line: " << count << "\n  " << smi1 << "\n != \n  " << smi2 << std::endl;
    }
    TEST_ASSERT(smi1==smi2);
    delete m1;
    count++;
    if(!doLong && count >= 100) break;
  }  
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}
  
void timeTest(bool doLong=0){
  time_t t1,t2;
  std::string smiName = getenv("RDBASE");
  smiName += "/Code/GraphMol/test_data/canonSmiles.smi";

  std::string pklName = getenv("RDBASE");
  pklName += "/Code/GraphMol/test_data/canonSmiles.v2.pkl";
  
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Timing reads." << std::endl;

  t1 = std::time(0);
  SmilesMolSupplier suppl(smiName,"\t",0,1,false);
  int count = 0;
  while(!suppl.atEnd()){
    ROMol *m1 = suppl.next();
    TEST_ASSERT(m1);
    count++;
    if(!doLong && count >= 100) break;
    delete m1;
  }
  t2 = std::time(0);
  BOOST_LOG(rdInfoLog) << " Smiles time: " << std::difftime(t2,t1) << std::endl;;

  std::ifstream inStream(pklName.c_str(),std::ios_base::binary);
  t1 = std::time(0);
  while(count>0){
    ROMol m2;
    MolPickler::molFromPickle(inStream,m2);
    count--;
    if(!doLong && count >= 100) break;
  }
  t2 = std::time(0);
  BOOST_LOG(rdInfoLog) << " Pickle time: " << std::difftime(t2,t1) << std::endl;;

  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}
  


void test4(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing combining molecules using pickles." << std::endl;

  ROMol *m1 = SmilesToMol("C1CC1");
  TEST_ASSERT(m1);
  ROMol *m2 = SmilesToMol("C1COC1");
  TEST_ASSERT(m2);
  ROMol m3;
  std::string pickle;
  MolPickler::pickleMol(*m1,pickle);
  MolPickler::molFromPickle(pickle,m3);
  MolPickler::pickleMol(*m2,pickle);
  MolPickler::molFromPickle(pickle,m3);

  m3.debugMol(std::cout);
  TEST_ASSERT(m3.getNumAtoms()==7);
  TEST_ASSERT(m3.getNumBonds()==7);
  TEST_ASSERT(m3.getRingInfo()->numRings()==2);
  TEST_ASSERT(m3.getRingInfo()->isAtomInRingOfSize(0,3));
  TEST_ASSERT(!m3.getRingInfo()->isAtomInRingOfSize(0,4));
  TEST_ASSERT(!m3.getRingInfo()->isAtomInRingOfSize(4,3));
  TEST_ASSERT(m3.getRingInfo()->isAtomInRingOfSize(4,4));

  TEST_ASSERT(m3.getRingInfo()->isBondInRingOfSize(0,3));
  TEST_ASSERT(!m3.getRingInfo()->isBondInRingOfSize(0,4));
  TEST_ASSERT(!m3.getRingInfo()->isBondInRingOfSize(4,3));
  TEST_ASSERT(m3.getRingInfo()->isBondInRingOfSize(4,4));

  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}


void testIssue164(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing Issue164: Roundtrip Pickle Failure." << std::endl;

  std::string smi="NCCCCC(NC(C(C(C)C)NC(=O)C1CCCN1C(C(N)CCCNC(=N)N)=O)=O)C(NC(C(C)C)C(NC(Cc2ccc(O)cc2)C(=O)N6C(C(NC(CC(N)=O)C(NCC(NC(C)C(NC(CCC(O)=O)C(NC(CC(O)=O)C(NC(C(NC(CO)C(NC(C)C(NC(CCC(O)=O)C(NC(C)C(NC(Cc3ccccc3)C(=O)N5C(C(NC(CC(C)C)C(NC(C(NC(C(O)=O)Cc4ccccc4)=O)CCC(O)=O)=O)=O)CCC5)=O)=O)=O)=O)=O)CCC(O)=O)=O)=O)=O)=O)=O)=O)CCC6)=O)=O";
  ROMol *m1 = SmilesToMol(smi);
  TEST_ASSERT(m1);
  std::string pickle;
  ROMol m2;
  MolPickler::pickleMol(*m1,pickle);
  MolPickler::molFromPickle(pickle,m2);

  TEST_ASSERT(m1->getNumAtoms()==m2.getNumAtoms());

  // the issue had to do with number of atoms, so let's make an enormous
  // molecule and try again:
  RWMol *m3 = static_cast<RWMol *>(SmilesToMol(smi));
  m3->insertMol(*m1);
  m3->insertMol(*m1);
  MolOps::sanitizeMol(*m3);

  MolPickler::pickleMol(*m3,pickle);
  ROMol m4;
  MolPickler::molFromPickle(pickle,m4);

  TEST_ASSERT(m3->getNumAtoms()==m4.getNumAtoms());
  TEST_ASSERT(m3->getNumBonds()==m4.getNumBonds());
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
  


}

void testIssue219(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing Issue219: Pickle Failure with Conformations." << std::endl;

  std::string smi="CC";
  ROMol *m1 = SmilesToMol(smi);
  TEST_ASSERT(m1);
  std::string pickle;
  ROMol *m2;
  MolPickler::pickleMol(*m1,pickle);
  m2 = new ROMol();
  MolPickler::molFromPickle(pickle,*m2);
  TEST_ASSERT(m1->getNumAtoms()==m2->getNumAtoms());

  Conformer *conf = new Conformer(2);
  conf->setId(23);
  m1->addConformer(conf);
  MolPickler::pickleMol(*m1,pickle);
  delete m2;
  m2 = new ROMol();
  MolPickler::molFromPickle(pickle,*m2);
  TEST_ASSERT(m1->getNumAtoms()==m2->getNumAtoms());
  TEST_ASSERT(m2->getConformer().getId()==23);
  
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
  
}

void testIssue220(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing Issue220: Pickle problems with bond stereochemistry." << std::endl;

  std::string smi="N/N=C/C";
  ROMol *m1 = SmilesToMol(smi);
  TEST_ASSERT(m1);
  TEST_ASSERT(m1->getBondWithIdx(1)->getStereo()!=Bond::STEREONONE);
  std::string pickle;
  ROMol *m2;
  MolPickler::pickleMol(*m1,pickle);
  m2 = new ROMol();
  MolPickler::molFromPickle(pickle,*m2);
  TEST_ASSERT(m1->getNumAtoms()==m2->getNumAtoms());
  TEST_ASSERT(m1->getNumBonds()==m2->getNumBonds());
  TEST_ASSERT(m2->getBondWithIdx(1)->getStereo()!=Bond::STEREONONE);
  for(unsigned int i=0;i<m1->getNumBonds();++i){
    TEST_ASSERT(m1->getBondWithIdx(i)->getStereo() ==
		m2->getBondWithIdx(i)->getStereo());
    TEST_ASSERT(m1->getBondWithIdx(i)->getStereoAtoms() ==
		m2->getBondWithIdx(i)->getStereoAtoms());
  }
  
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
  
}

void testQueries(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing query serialization." << std::endl;
  std::string smi,pickle,smi2;
  int tmpInt;
  ROMol *m1,*m2;
  MatchVectType matchV;

  // start simple : atom map numbers
  smi="C";
  m1= SmilesToMol(smi);
  TEST_ASSERT(m1);
  m1->getAtomWithIdx(0)->setProp("molAtomMapNumber",1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==1);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasProp("molAtomMapNumber"));
  m1->getAtomWithIdx(0)->getProp("molAtomMapNumber",tmpInt);
  TEST_ASSERT(tmpInt==1);
  delete m1;

  // now a basic query:
  smi="C";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==1);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getAtomWithIdx(0)->getQuery()->getDescription()=="AtomAnd");
  // query should be for aliphatic C:
  smi="C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="O";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="c1ccccc1";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m1;

  // atom lists:
  smi="[C,N,O]";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==1);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getAtomWithIdx(0)->getQuery()->getDescription()=="AtomOr");
  smi="C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="O";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="N";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="F";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="c1nocc1";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(1)));
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(2)));
  delete m1;

  // more complex atom queries:
  smi="[C&D2,N&D1]";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==1);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getAtomWithIdx(0)->getQuery()->getDescription()=="AtomOr");
  smi="C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="CC";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="C(C)C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="C(C)(C)C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="N";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="NC";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="N(C)C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;

  // basic recursive queries:
  smi="[$([#6])]";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==1);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getAtomWithIdx(0)->getQuery()->getDescription()=="RecursiveStructure");
  smi="C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="N";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="c1ccccc1";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(SubstructMatch(*m2,*m1,matchV));
  delete m1;

  smi="[R2]";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==1);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getAtomWithIdx(0)->getQuery()->getDescription()=="AtomInNRings");
  smi="C1CCC1";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  delete m2;
  smi="C12(CCC2)CCC1";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(0)));
  TEST_ASSERT(!m1->getAtomWithIdx(0)->Match(m2->getAtomWithIdx(1)));
  delete m2;

  // basic bond queries:
  smi="[#6][#6]";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==2);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getAtomWithIdx(1)->hasQuery());
  TEST_ASSERT(m1->getBondWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getBondWithIdx(0)->getQuery()->getDescription()=="BondOr");
  smi="CC";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="C=C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="CN";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="c1ccccc1";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(SubstructMatch(*m2,*m1,matchV));
  delete m2;

  smi="[#6]-[#6]";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==2);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getAtomWithIdx(1)->hasQuery());
  TEST_ASSERT(m1->getBondWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getBondWithIdx(0)->getQuery()->getDescription()=="BondOrder");
  smi="CC";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="C=C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="CN";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="c1ccccc1";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!SubstructMatch(*m2,*m1,matchV));
  delete m2;

  smi="C=C";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==2);
  smi=MolToSmarts(*m1);
  TEST_ASSERT(smi=="C=C");

  smi="C=[$(C=O)]";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==2);
  smi=MolToSmarts(*m1);
  BOOST_LOG(rdErrorLog)<<smi<<std::endl;
  TEST_ASSERT(smi=="C=[$(C=O)]");

  smi="S(=O)(=O)-[C;H2]([F,Br,I,Cl])";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  smi=MolToSmarts(*m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  smi2=MolToSmarts(*m1);
  BOOST_LOG(rdErrorLog)<<smi<<" "<<smi2<<std::endl;
  TEST_ASSERT(smi==smi2);

  // more complex recursive queries:
  smi="[$(C)]";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==1);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getAtomWithIdx(0)->getQuery()->getDescription()=="RecursiveStructure");
  smi="C";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="N";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="c1ccccc1";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!SubstructMatch(*m2,*m1,matchV));
  delete m1;

  // more complex recursive queries:
  smi="[$(C=O);$(C-N)]";
  m1= SmartsToMol(smi);
  TEST_ASSERT(m1);
  MolPickler::pickleMol(*m1,pickle);
  delete m1;
  m1 = new ROMol();
  MolPickler::molFromPickle(pickle,*m1);
  TEST_ASSERT(m1->getNumAtoms()==1);
  TEST_ASSERT(m1->getAtomWithIdx(0)->hasQuery());
  TEST_ASSERT(m1->getAtomWithIdx(0)->getQuery()->getDescription()=="AtomAnd");
  smi="NCO";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(!SubstructMatch(*m2,*m1,matchV));
  delete m2;
  smi="CNC(=O)";
  m2= SmilesToMol(smi);
  TEST_ASSERT(m2);
  TEST_ASSERT(SubstructMatch(*m2,*m1,matchV));
  delete m2;

  delete m1;
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}


void testRadicals(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing radical handling in pickles." << std::endl;

  std::string smi="C[CH]C";
  ROMol *m1 = SmilesToMol(smi);
  TEST_ASSERT(m1);
  TEST_ASSERT(m1->getAtomWithIdx(1)->getNumRadicalElectrons()==1);
  std::string pickle;
  ROMol *m2;
  MolPickler::pickleMol(*m1,pickle);
  m2 = new ROMol();
  MolPickler::molFromPickle(pickle,*m2);
  TEST_ASSERT(m1->getNumAtoms()==m2->getNumAtoms());
  TEST_ASSERT(m1->getNumBonds()==m2->getNumBonds());
  TEST_ASSERT(m2->getAtomWithIdx(1)->getNumRadicalElectrons()==1);
  
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
  
}


void testIssue2788233(bool doLong=0){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing sf.net issue 2788233." << std::endl;

  {
    std::string fName = getenv("RDBASE");
    fName += "/Code/GraphMol/test_data/Issue2788233.mol";
  
    RWMol *m=MolFileToMol(fName);
    TEST_ASSERT(m);
    TEST_ASSERT(m->getNumAtoms()==2);
    TEST_ASSERT(m->getNumBonds()==0);

    std::string pickle;
    MolPickler::pickleMol(*m,pickle);
    RWMol *m2 = new RWMol();
    MolPickler::molFromPickle(pickle,*m2);
    TEST_ASSERT(m2->getNumAtoms()==2);
    TEST_ASSERT(m2->getNumBonds()==0);

    delete m;
    delete m2;
  }
  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}

void testIssue3202580(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing sf.net issue 3202580." << std::endl;

  {
    ROMol *m1 = SmilesToMol("C");
    TEST_ASSERT(m1);
    TEST_ASSERT(feq(m1->getAtomWithIdx(0)->getMass(),12.011,.001));
    std::string pickle;
    MolPickler::pickleMol(*m1,pickle);
    RWMol *m2 = new RWMol();
    MolPickler::molFromPickle(pickle,*m2);
    TEST_ASSERT(feq(m2->getAtomWithIdx(0)->getMass(),12.011,.001));
    delete m1;
    delete m2;
  }
  {
    ROMol *m1 = SmilesToMol("[12CH4]");
    TEST_ASSERT(m1);
    TEST_ASSERT(feq(m1->getAtomWithIdx(0)->getMass(),12.000,.001));
    std::string pickle;
    MolPickler::pickleMol(*m1,pickle);
    RWMol *m2 = new RWMol();
    MolPickler::molFromPickle(pickle,*m2);
    TEST_ASSERT(feq(m2->getAtomWithIdx(0)->getMass(),12.000,.001));
    delete m1;
    delete m2;
  }

  {
    ROMol *m1 = SmilesToMol("[13CH4]");
    TEST_ASSERT(m1);
    TEST_ASSERT(m1->getAtomWithIdx(0)->getIsotope()==13);
    std::cerr<<"  mass! "<<m1->getAtomWithIdx(0)->getMass()<<std::endl;
    TEST_ASSERT(feq(m1->getAtomWithIdx(0)->getMass(),13.003,.001));
    std::string pickle;
    MolPickler::pickleMol(*m1,pickle);
    RWMol *m2 = new RWMol();
    MolPickler::molFromPickle(pickle,*m2);
    TEST_ASSERT(feq(m2->getAtomWithIdx(0)->getMass(),13.003,.001));
    delete m1;
    delete m2;
  }

  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}

void testIssue3316407(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing sf.net issue 3316407." << std::endl;

  {
    std::string fName = getenv("RDBASE");
    fName += "/Code/GraphMol/FileParsers/test_data/rgroups1.mol";
  
    RWMol *m=MolFileToMol(fName);
    TEST_ASSERT(m);
    TEST_ASSERT(m->getNumAtoms()==5);

    std::string pickle;
    MolPickler::pickleMol(*m,pickle);
    RWMol *m2 = new RWMol();
    MolPickler::molFromPickle(pickle,*m2);
    TEST_ASSERT(m2->getNumAtoms()==5);
    for(unsigned int i=0;i<m->getNumAtoms();++i){
      TEST_ASSERT(m->getAtomWithIdx(i)->getExplicitValence()==m2->getAtomWithIdx(i)->getExplicitValence());
      TEST_ASSERT(m->getAtomWithIdx(i)->getImplicitValence()==m2->getAtomWithIdx(i)->getImplicitValence());
    }
    // part of sf.net issue 285:
    TEST_ASSERT(m2->getAtomWithIdx(3)->hasProp("dummyLabel"));
    TEST_ASSERT(m2->getAtomWithIdx(4)->hasProp("dummyLabel"));
    
    delete m;
    delete m2;
  }

  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}

void testIssue3496759(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing sf.net issue 3496759." << std::endl;

  {
    ROMol *m1 = SmartsToMol("c1ncncn1");
    TEST_ASSERT(m1);
    std::string smi1=MolToSmiles(*m1,1);
    TEST_ASSERT(smi1=="c1ncncn1");
    
    std::string pickle;
    MolPickler::pickleMol(*m1,pickle);
    RWMol *m2 = new RWMol(pickle);
    TEST_ASSERT(m2);

    std::string smi2=MolToSmiles(*m2,1);
    TEST_ASSERT(smi2=="c1ncncn1");
    
    delete m1;
    delete m2;
  }

  {
    std::string fName = getenv("RDBASE");
    fName += "/Data/SmartsLib/RLewis_smarts.txt";
    std::ifstream inf(fName.c_str());
    while(!inf.eof()){
      std::string inl;
      std::getline(inf,inl);
      if(inl[0]=='#'||inl.size()<2) continue;
      std::vector<std::string> tokens;
      boost::split(tokens,inl,boost::is_any_of(" \t"));
      //std::cerr<<"smarts: "<<tokens[0]<<std::endl;
      ROMol *m1 = SmartsToMol(tokens[0]);
      TEST_ASSERT(m1);
      std::string smi1=MolToSmiles(*m1,1);
      std::string sma1=MolToSmarts(*m1);

      std::string pickle;
      MolPickler::pickleMol(*m1,pickle);
      RWMol *m2 = new RWMol(pickle);
      TEST_ASSERT(m2);

      std::string smi2=MolToSmiles(*m2,1);
      std::string sma2=MolToSmarts(*m2);

      //std::cerr<<"smi match: "<<smi1<<" "<<smi2<<std::endl;
      TEST_ASSERT(smi1==smi2);
      //std::cerr<<"sma match: "<<sma1<<" "<<sma2<<std::endl;
      TEST_ASSERT(sma1==sma2);

      delete m1;
      delete m2;
    }

  }

  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}

void testIssue280(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing sf.net issue 280." << std::endl;

  {
    ROMol *m1 = SmilesToMol("CCC");
    TEST_ASSERT(m1);
    std::string v="1";
    m1->getAtomWithIdx(0)->setProp("molAtomMapNumber",v);
    // ints still work
    m1->getAtomWithIdx(1)->setProp("molAtomMapNumber",2);
    
    std::string pickle;
    MolPickler::pickleMol(*m1,pickle);
    RWMol *m2 = new RWMol(pickle);
    TEST_ASSERT(m2);
    TEST_ASSERT(m2->getAtomWithIdx(0)->hasProp("molAtomMapNumber"));
    TEST_ASSERT(m2->getAtomWithIdx(1)->hasProp("molAtomMapNumber"));
    int iv;
    m2->getAtomWithIdx(0)->getProp("molAtomMapNumber",iv);
    TEST_ASSERT(iv==1);
    m2->getAtomWithIdx(1)->getProp("molAtomMapNumber",iv);
    TEST_ASSERT(iv==2);
    delete m1;
    delete m2;
  }

  { // but bogus values are not propagated:
    ROMol *m1 = SmilesToMol("CC");
    TEST_ASSERT(m1);
    std::string v="foo";
    m1->getAtomWithIdx(0)->setProp("molAtomMapNumber",v);

    std::string pickle;
    MolPickler::pickleMol(*m1,pickle);
    RWMol *m2 = new RWMol(pickle);
    TEST_ASSERT(m2);
    TEST_ASSERT(!m2->getAtomWithIdx(0)->hasProp("molAtomMapNumber"));
    delete m1;
    delete m2;
  }

  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}

void testIssue285(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "Testing sf.net issue 285." << std::endl;

  {
    ROMol *m1 = SmilesToMol("*C");
    TEST_ASSERT(m1);
    std::string v="R";
    m1->getAtomWithIdx(0)->setProp("dummyLabel",v);
    
    std::string pickle;
    MolPickler::pickleMol(*m1,pickle);
    RWMol *m2 = new RWMol(pickle);
    TEST_ASSERT(m2);
    TEST_ASSERT(m2->getAtomWithIdx(0)->hasProp("dummyLabel"));
    m2->getAtomWithIdx(0)->getProp("dummyLabel",v);
    TEST_ASSERT(v=="R");
    delete m1;
    delete m2;
  }

  BOOST_LOG(rdErrorLog) << "\tdone" << std::endl;
}


int main(int argc, char *argv[]) {
  RDLog::InitLogs();
  bool doLong=false;
  if(argc>1) {
    if(!strncmp(argv[1],"-l",2)){
      doLong=true;
    }
  }

  //_createPickleFile();
#if 1
  test1(doLong);
  //test2(doLong);
  test3(doLong);
  test4();
  testIssue164();
  testIssue219();
  testIssue220();
  //timeTest(doLong);
  testQueries();
  testRadicals();
#endif
  testIssue2788233();
  testIssue3202580();
  testIssue3316407();
  testIssue3496759();
  testIssue280();
  testIssue285();
  
  return 0;

}