// $Id$
//
//  Copyright (c) 2008, 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.
//
//  Created by Greg Landrum September, 2006
//
#include <iostream>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/SLNParse/SLNParse.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <GraphMol/Substruct/SubstructMatch.h>

#include <RDGeneral/RDLog.h>
using namespace std;

void test1(){
  RDKit::RWMol *mol;
  std::string sln;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test1 " << std::endl;

  sln = "CH4";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  

  delete mol;
  sln = "CH3CH3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==2);
  TEST_ASSERT(mol->getRingInfo()->numRings()==0);

  delete mol;
  sln = "C[1]H2CH2CH2@1";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==3);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
    
  delete mol;
  sln = "C[2]H2CH2CH2@2";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==3);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);

  delete mol;
  sln = "C[200]H2CH2CH2@200";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==3);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);

  delete mol;
  sln = "C[1:foo]H2CH2CH2@1";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==3);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);

  delete mol;
  sln = "C[foo;bar=1;baz=bletch]H4";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getRingInfo()->numRings()==0);
  
  delete mol;
  sln = "CH3CH(CH3)OCH3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==5);
  TEST_ASSERT(mol->getRingInfo()->numRings()==0);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getDegree()==1);
  TEST_ASSERT(mol->getAtomWithIdx(1)->getDegree()==3);
  TEST_ASSERT(mol->getAtomWithIdx(2)->getDegree()==1);
  TEST_ASSERT(mol->getAtomWithIdx(3)->getDegree()==2);

  
  delete mol;
  sln = "CH3CH(CH3)OCH3.Cl";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==6);
  TEST_ASSERT(mol->getRingInfo()->numRings()==0);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getDegree()==1);
  TEST_ASSERT(mol->getAtomWithIdx(1)->getDegree()==3);
  TEST_ASSERT(mol->getAtomWithIdx(2)->getDegree()==1);
  TEST_ASSERT(mol->getAtomWithIdx(3)->getDegree()==2);
  TEST_ASSERT(mol->getAtomWithIdx(4)->getDegree()==1);
  TEST_ASSERT(mol->getAtomWithIdx(5)->getDegree()==0);

  delete mol;
  sln = "H-O-H";
  mol=RDKit::SLNToMol(sln,false);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==3);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getAtomicNum()==1);
  TEST_ASSERT(mol->getAtomWithIdx(1)->getAtomicNum()==8);
  TEST_ASSERT(mol->getAtomWithIdx(2)->getAtomicNum()==1);
  
  delete mol;
  sln = "HC(F)(Cl)Br";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  
  delete mol;
  sln = "CH3C(=O)H";
  mol=RDKit::SLNToMol(sln,false);//,1);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==7);
  
  delete mol;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}

void test2(){
  RDKit::RWMol *mol;
  std::string sln;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test2: bond orders " << std::endl;

  sln = "CH3CH3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==2);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::SINGLE);

  delete mol;
  sln = "CH2-CH2";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==2);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::SINGLE);

  delete mol;
  sln = "CH2=CH2";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==2);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::DOUBLE);

  delete mol;
  sln = "CH#CH";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==2);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::TRIPLE);
  delete mol;

  sln = "C[1]H-CH2-CH2-CH2-CH2-CH=@1";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==6);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(1,2)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,3)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(3,4)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(4,5)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(5,0)->getBondType()==RDKit::Bond::DOUBLE);

  delete mol;
  sln = "C[1]H:CH:CH:CH:CH:CH:@1";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==6);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::AROMATIC);
  TEST_ASSERT(mol->getBondBetweenAtoms(1,2)->getBondType()==RDKit::Bond::AROMATIC);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,3)->getBondType()==RDKit::Bond::AROMATIC);
  TEST_ASSERT(mol->getBondBetweenAtoms(3,4)->getBondType()==RDKit::Bond::AROMATIC);
  TEST_ASSERT(mol->getBondBetweenAtoms(4,5)->getBondType()==RDKit::Bond::AROMATIC);
  TEST_ASSERT(mol->getBondBetweenAtoms(5,0)->getBondType()==RDKit::Bond::AROMATIC);

  delete mol;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}

void test3(){
  std::string pval;
  RDKit::RWMol *mol;
  std::string sln;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test3: atom properties " << std::endl;

  sln = "C[-]H3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getFormalCharge()==-1);

  delete mol;
  sln = "C[charge=-]H3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getFormalCharge()==-1);
  
  delete mol;
  sln = "C[charge=-1]H3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getFormalCharge()==-1);
  
  delete mol;
  sln = "C[CHARGE=-1]H3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getFormalCharge()==-1);
  
  delete mol;
  sln = "C[chARgE=-1]H3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getFormalCharge()==-1);
  

  delete mol;
  sln = "C[1:-2]H2";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getFormalCharge()==-2);
  
  delete mol;
  sln = "C[1:+]H5";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getFormalCharge()==1);
  
  delete mol;
  sln = "C[1:+2]H6";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getFormalCharge()==2);
  
  delete mol;
  sln = "C[1:foo;bar=baz]H4";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->hasProp("foo"));
  mol->getAtomWithIdx(0)->getProp("foo",pval);
  TEST_ASSERT(pval=="");
  TEST_ASSERT(mol->getAtomWithIdx(0)->hasProp("bar"));
  mol->getAtomWithIdx(0)->getProp("bar",pval);
  TEST_ASSERT(pval=="baz");
  TEST_ASSERT(!mol->getAtomWithIdx(0)->hasProp("baz"));
  
  delete mol;
  sln = "H[I=2]-C(-H[I=2])(F)F";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==5);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getIsotope()==2);
  TEST_ASSERT(mol->getAtomWithIdx(2)->getIsotope()==2);

  delete mol;
  sln = "C[*]H3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNumExplicitHs()==3);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNumImplicitHs()==0);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNoImplicit());
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNumRadicalElectrons()==1);

#if 1
  // FIX: this should be accepted

  delete mol;
  sln = "CH[I=2]";
  mol=RDKit::SLNToMol(sln);//,true,1);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==2);
#endif

  // but this should not be accepted:
  delete mol;
  sln = "CH4[I=13]";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(!mol);

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

void test4(){
  RDKit::RWMol *mol;
  std::string sln;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test4: hydrogen handling " << std::endl;

  sln = "CH4";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNumExplicitHs()==4);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNumImplicitHs()==0);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNoImplicit());

  delete mol;
  sln = "C[-]H3";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==1);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNumExplicitHs()==3);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNumImplicitHs()==0);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getNoImplicit());
  
  delete mol;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}

void test5(){
  std::string pval;
  RDKit::RWMol *patt,*mol;
  std::vector<RDKit::MatchVectType> mV;
  std::string sln,smi;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test5: basic queries " << std::endl;

#if 1
  sln = "C[charge=+1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(patt->getAtomWithIdx(0)->getNumExplicitHs()==0);
  TEST_ASSERT(patt->getAtomWithIdx(0)->getNoImplicit());
  TEST_ASSERT(patt->getAtomWithIdx(0)->getNumImplicitHs()==0);

  smi = "C[CH2+](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
            
  delete mol;
  smi = "C[CH](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(!RDKit::SubstructMatch(*mol,*patt,mV));
            
  delete mol;
  smi = "C[CH3+2](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(!RDKit::SubstructMatch(*mol,*patt,mV));
            
  delete mol;
  smi = "C(=O)OC";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);

  delete patt;
  sln = "AnyAny";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);

  delete patt;
  sln = "Any-Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);

  delete patt;
  sln = "Any=Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);

  delete patt;
  sln = "Any#Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);

  delete patt;
  sln = "Any:Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);

  delete patt;
  sln = "Any~Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);

  delete patt;
  sln = "C[charge=+1|charge=+2]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  delete mol;
  smi = "C[CH2+](C)[CH+2]";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  delete mol;
  smi = "C[CH2+](C)[N+2]";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  delete mol;
  smi = "C[N+](C)[CH+2]";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);

  delete patt;
  sln = "C[charge=+1;HC=2]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  delete mol;
  smi = "C[CH2+](CC)[NH+]";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV[0][0].second==1);

  delete patt;
  sln = "Any[charge=+1;HC=2]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  delete mol;
  smi = "C[CH2+](CC)[NH+]";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV[0][0].second==1);

  delete patt;
  sln = "Any[charge=+1;!HC=2]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  delete mol;
  smi = "C[CH2+](CC)[NH+]";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV[0][0].second==4);


  delete mol;
  smi = "[H]CC[H]";
  mol=RDKit::SmilesToMol(smi,0,false);
  TEST_ASSERT(mol);
  RDKit::MolOps::sanitizeMol(*mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  
  delete patt;
  sln = "AnyAny";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);
  delete patt;
  sln = "HevHev";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  delete patt;
  sln = "AnyHev";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);
  delete patt;

  delete mol;
  smi = "FC(Cl)(Br)CI";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  RDKit::MolOps::sanitizeMol(*mol);
  TEST_ASSERT(mol->getNumAtoms()==6);
  
  sln = "HalC";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==4);
  delete patt;
#endif

  delete mol;
  smi = "CO[2H]";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  RDKit::MolOps::sanitizeMol(*mol);
  TEST_ASSERT(mol->getNumAtoms()==3);
  
  sln = "H";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  delete patt;

  sln = "H[i=1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);
  delete patt;

  sln = "H[i=2]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  delete patt;
  
  sln = "Het";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  delete patt;
  
  delete mol;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}

void test6(){
  std::string pval;
  RDKit::RWMol *patt,*mol;
  std::vector<RDKit::MatchVectType> mV;
  std::string sln,smi;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test6: ring queries " << std::endl;

  sln = "C[rbc=2]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(!patt->getAtomWithIdx(0)->hasProp("rbc"));

  smi = "C1CC1";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);

  delete mol;
  smi = "C1C2C1C2";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);

  delete mol;
  smi = "CCC";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(!RDKit::SubstructMatch(*mol,*patt,mV));

  delete patt;
  sln = "C[rbc=1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  
  delete mol;
  smi = "C1CC1";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(!RDKit::SubstructMatch(*mol,*patt,mV));

  delete mol;
  smi = "CCC";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(!RDKit::SubstructMatch(*mol,*patt,mV));

  delete patt;
  sln = "C[rbc=3]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  
  delete mol;
  smi = "C1CC1";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(!RDKit::SubstructMatch(*mol,*patt,mV));

  delete mol;
  smi = "C1C2C1C2";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);

  // test case sensitivity, just because we should:
  delete patt;
  sln = "C[rBC=2]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(!patt->getAtomWithIdx(0)->hasProp("rbc"));

  delete mol;
  smi = "C1CC1C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);


  delete patt;
  sln = "C[r]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);

  delete mol;
  smi = "C1CC1C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);

  delete patt;
  sln = "C[1:rbc=f]CCC@1";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==4);
  
  delete mol;
  smi = "C1CCC1";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);

  delete mol;
  smi = "C1CC2C1CC2";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);

  delete patt;
  sln = "C[1:rbc=f]C[rbc=f]CC@1";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==4);
  
  delete mol;
  smi = "C1CCC1";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV));

  delete mol;
  smi = "C1CC2C1CC2";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);

  delete patt;
  sln = "C[1:rbc=f]C[rbc=f]C[rbc=f]C@1";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==4);
  
  delete mol;
  smi = "C1CCC1";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);

  delete mol;
  smi = "C1CC2C1CC2";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(!RDKit::SubstructMatch(*mol,*patt,mV));

 
  delete patt;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}


void test7(){
  std::string pval;
  RDKit::RWMol *patt,*mol;
  std::vector<RDKit::MatchVectType> mV;
  std::string sln,smi;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test7: qualified queries " << std::endl;

  sln = "C[charge=+1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  
  smi = "C[CH2+](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
            
  delete patt;
  sln = "C[charge<1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);

  delete mol;
  smi = "C[CH2+](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);
            
  delete mol;
  smi = "C[CH](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==4);
            
  delete mol;
  smi = "C[CH3+2](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);
            
  delete patt;
  sln = "C[charge<=1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);

  smi = "C[CH2+](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==4);
            
  delete mol;
  smi = "C[CH](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==4);
            
  delete mol;
  smi = "C[CH3+2](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);
            
  delete patt;
  sln = "C[charge>=1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);

  smi = "C[CH2+](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
            
  delete mol;
  smi = "C[CH](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);
            
  delete mol;
  smi = "C[CH3+2](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  
  delete patt;
  sln = "C[charge>1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);

  smi = "C[CH2+](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);
            
  delete mol;
  smi = "C[CH](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);
            
  delete mol;
  smi = "C[CH3+2](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  
  delete patt;
  sln = "C[charge!=0]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);

  smi = "C[CH2+](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
            
  delete mol;
  smi = "C[CH](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);
            
  delete mol;
  smi = "C[CH3+2](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  
  delete patt;
  sln = "C[charge!=1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);

  smi = "C[CH2+](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);
            
  delete mol;
  smi = "C[CH](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==4);
            
  delete mol;
  smi = "C[CH3+2](C)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==4);
  
  delete patt;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}


void test8(){
  std::string pval;
  RDKit::RWMol *patt,*mol;
  std::vector<RDKit::MatchVectType> mV;
  std::string sln,smi;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test8: more complex atom properties " << std::endl;

  sln = "Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  
  smi = "C(=O)OC";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==4);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[1][0].second==1);
  TEST_ASSERT(mV[2][0].second==2);
  TEST_ASSERT(mV[3][0].second==3);

  delete patt;
  sln = "CO[F]C";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==3);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[0][1].second==2);
  

  delete patt;
  sln = "Any[TBO=4]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  // CHECK: should TBO really match both Cs here or only atom 3 (i.e. should it be degree or valence)? 
  TEST_ASSERT(mV.size()==2);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[1][0].second==3);

  delete patt;
  sln = "Any[TAC=2]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0][0].second==2);

  delete patt;
  sln = "Any[TAC>2]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV.size()==2);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[1][0].second==3);
  
  delete patt;
  sln = "Any[HC=1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0][0].second==0);
  
  delete patt;
  sln = "Any[HC=0]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV.size()==2);
  TEST_ASSERT(mV[0][0].second==1);
  TEST_ASSERT(mV[1][0].second==2);
  
  delete patt;
  sln = "Any[HC=F]H3";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0][0].second==3);
    
  delete patt;
  sln = "Any[HAC>1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV.size()==2);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[1][0].second==2);
  
  delete patt;
  sln = "Any[HAC=1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV.size()==2);
  TEST_ASSERT(mV[0][0].second==1);
  TEST_ASSERT(mV[1][0].second==3);
  
  delete patt;
  sln = "Any[HAC=F]~Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV.size()==2);
  TEST_ASSERT(mV[0][0].second==1);
  TEST_ASSERT(mV[1][0].second==3);
  
  delete patt;
  sln = "AnyAny[TAC=F]Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==3);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0][1].second==2);


  delete mol;
  smi = "CCC=C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);

  delete patt;
  sln = "CC";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);

  delete patt;
  sln = "CC[F]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);

  delete patt;
  sln = "CC[F]H3";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);

  delete patt;
  delete mol;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}

void test9(){
  std::string pval;
  RDKit::RWMol *patt,*mol;
  std::vector<RDKit::MatchVectType> mV;
  std::string sln,smi;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test9: recursive SLNs " << std::endl;

  sln = "Any[is=Cl,Br,I]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);

  smi = "C(=O)Cl";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==2);

  delete mol;
  smi = "C(=O)Br";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==2);

  delete mol;
  smi = "C(=O)I";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==2);

  delete mol;
  smi = "C(=O)C";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);

  delete patt;
  sln = "C[is=C=O]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  
  delete mol;
  smi = "C(=O)OC";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==0);


  delete patt;
  sln = "Any[is=C,O;charge=-1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  delete mol;
  smi = "C(=O)OC";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==0);
  delete mol;
  smi = "C(=O)[O-]";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==2);

  delete patt;
  // make sure we aren't case sensitive:
  sln = "Any[Is=C,O;charge=-1]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  delete mol;
  smi = "[C-](=O)O";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==0);

  delete patt;
  // check handling of 'not':
  sln = "Any[not=N,O]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  delete mol;
  smi = "C(=O)OCN";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV.size()==2);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[1].size()==1);
  TEST_ASSERT(mV[1][0].second==3);

  delete patt;
  delete mol;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}

void test10(){
  std::string pval;
  RDKit::RWMol *patt,*mol;
  std::vector<RDKit::MatchVectType> mV;
  std::string sln,smi;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test10: nested recursive SLNs " << std::endl;

  // do recursions in the 'is':
  sln = "Any[is=C[is=Any=O],O]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  smi = "C(=O)OC";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==3);
  TEST_ASSERT(mV.size()==3);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[1].size()==1);
  TEST_ASSERT(mV[1][0].second==1);
  TEST_ASSERT(mV[2].size()==1);
  TEST_ASSERT(mV[2][0].second==2);
    
  // do recursions in the 'not':
  delete patt;
  sln = "Any[not=C[is=Any=O],O]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  delete mol;
  smi = "C(=O)OC";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==3);
  delete patt;


  // move the anchor:
  sln = "C[is=C=O]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  delete mol;
  smi = "C(=O)OC";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==0);
  delete patt;

  sln = "C[is=O=C*]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==1);
  TEST_ASSERT(mV[0][0].second==0);
  delete patt;

  sln = "C[is=O=C]";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==1);
  TEST_ASSERT(!RDKit::SubstructMatch(*mol,*patt,mV));
  delete patt;

  delete mol;

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

void test11(){
  std::string pval,cip;
  RDKit::RWMol *mol;
  std::vector<RDKit::MatchVectType> mV;
  std::string sln,smi;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test11: chiral SLNs " << std::endl;

  sln = "CH(Cl)(F)Br";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  TEST_ASSERT(mol->getAtomWithIdx(0)->getChiralTag()==RDKit::Atom::CHI_UNSPECIFIED);

  delete mol;
  sln = "C[s=N]H(Cl)(F)Br";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  std::cerr << sln << " -> " << MolToSmiles(*mol,true) << " " << mol->getNumAtoms() << std::endl;
  smi = MolToSmiles(*mol,true);
  //TEST_ASSERT(smi=="F[C@@H](Cl)Br");

  delete mol;
  sln = "ClC[s=i]H(F)Br";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  //mol->debugMol(std::cerr);
#if 0
  RDKit::MolOps::assignAtomChiralCodes(*mol);
  TEST_ASSERT(mol->getAtomWithIdx(1)->hasProp("_CIPCode"));
  mol->getAtomWithIdx(1)->getProp("_CIPCode",cip);
  TEST_ASSERT(cip=="R");
#endif
  std::cerr << sln << " -> " << MolToSmiles(*mol,true) << " " << mol->getNumAtoms() << std::endl;
  smi = MolToSmiles(*mol,true);
  //TEST_ASSERT(smi=="F[C@@H](Cl)Br");

  delete mol;
  sln = "FC[s=N]H(Cl)Br";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  std::cerr << sln << " -> " << MolToSmiles(*mol,true) << " " << mol->getNumAtoms() << std::endl;
  smi = MolToSmiles(*mol,true);
  //TEST_ASSERT(smi=="F[C@@H](Cl)Br");

  delete mol;
  sln = "FC[s=N]H(Br)Cl";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  std::cerr << sln << " -> " << MolToSmiles(*mol,true) << " " << mol->getNumAtoms() << std::endl;
  smi = MolToSmiles(*mol,true);
  //TEST_ASSERT(smi=="F[C@H](Cl)Br");


  delete mol;
  sln = "HC[s=N](Cl)(F)Br";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  std::cerr << sln << " -> " << MolToSmiles(*mol,true) << " " << mol->getNumAtoms() << std::endl;
  smi = MolToSmiles(*mol,true);
  //TEST_ASSERT(smi=="F[C@@H](Cl)Br");



  delete mol;
  sln = "C[s=i]H(Cl)(F)Br";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  smi = MolToSmiles(*mol,true);
  std::cerr << sln << " -> " << MolToSmiles(*mol,true) << " " << mol->getNumAtoms() << std::endl;
  //TEST_ASSERT(smi=="F[C@H](Cl)Br");




  delete mol;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}

void test12(){
  RDKit::RWMol *patt,*mol;
  std::vector<RDKit::MatchVectType> mV;
  std::string sln,smi;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test12: bond queries and properties " << std::endl;

  sln = "Any-Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  
  smi = "C=CN";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV.size()==1);
  TEST_ASSERT(mV[0].size()==2);
  TEST_ASSERT(mV[0][0].second==1);
  TEST_ASSERT(mV[0][1].second==2);

  delete patt;
  sln = "Any~Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV[0].size()==2);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[0][1].second==1);
  TEST_ASSERT(mV[1].size()==2);
  TEST_ASSERT(mV[1][0].second==1);
  TEST_ASSERT(mV[1][1].second==2);

  delete patt;
  sln = "Any-=Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV[0].size()==2);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[0][1].second==1);
  TEST_ASSERT(mV[1].size()==2);
  TEST_ASSERT(mV[1][0].second==1);
  TEST_ASSERT(mV[1][1].second==2);

  delete patt;
  sln = "Any=-Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV[0].size()==2);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[0][1].second==1);
  TEST_ASSERT(mV[1].size()==2);
  TEST_ASSERT(mV[1][0].second==1);
  TEST_ASSERT(mV[1][1].second==2);

  delete patt;
  sln = "Any-:Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV[0].size()==2);
  TEST_ASSERT(mV[0][0].second==1);
  TEST_ASSERT(mV[0][1].second==2);

  sln = "Any-[type=2]Any";
  delete patt;
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV[0].size()==2);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[0][1].second==1);
  delete patt;

  sln = "Any-[type=2|type=1]Any";
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV[0].size()==2);
  TEST_ASSERT(mV[0][0].second==0);
  TEST_ASSERT(mV[0][1].second==1);
  TEST_ASSERT(mV[1].size()==2);
  TEST_ASSERT(mV[1][0].second==1);
  TEST_ASSERT(mV[1][1].second==2);

  sln = "O~[r]C";
  delete patt;
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);

  delete mol;
  smi = "O=CC1COC1";
  mol=RDKit::SmilesToMol(smi);
  TEST_ASSERT(mol);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==2);
  TEST_ASSERT(mV[0].size()==2);
  TEST_ASSERT(mV[0][0].second==4);
  TEST_ASSERT(mV[1][0].second==4);

  sln = "O~[!r]C";
  delete patt;
  patt=RDKit::SLNQueryToMol(sln);
  TEST_ASSERT(patt);
  TEST_ASSERT(patt->getNumAtoms()==2);
  TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
  TEST_ASSERT(mV[0].size()==2);
  TEST_ASSERT(mV[0][0].second==0);
  
  delete mol;
  delete patt;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}

void test13(){
  RDKit::RWMol *mol;
  std::string sln;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test13: ring closure details " << std::endl;

  sln = "C[1]H2CH2CH2CH2CH2CH2@1";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==6);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[0].size()==6);

  delete mol;
  sln = "C[1]H2CH2(CH2CH2CH2CH2@1)";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==6);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[0].size()==6);

  delete mol;
  sln = "CH2(C[1]H2)CH2(CH2CH2CH2@1)";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==6);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[0].size()==6);

  delete mol;
  sln = "C[1]H2CH2CH2CH2C[2]HCH@1CH2CH2@2";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==8);
  TEST_ASSERT(mol->getRingInfo()->numRings()==2);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[0].size()==6);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[1].size()==4);

  delete mol;
  sln = "C[1]H2(CH2(CH2(CH2(C[2]H(CH@1(CH2(CH2@2)))))))";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==8);
  TEST_ASSERT(mol->getRingInfo()->numRings()==2);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[0].size()==6);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[1].size()==4);

  delete mol;
  sln = "C[1](CH2CH2CH(CH2CH2@1)CH2CH2@1)Cl";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==9);
  TEST_ASSERT(mol->getRingInfo()->numRings()==3);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[0].size()==6);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[1].size()==6);
  TEST_ASSERT(mol->getRingInfo()->atomRings()[2].size()==6);


  delete mol;
  sln = "CH2(CH2@1)CH2(C[1]H2)";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(!mol);

  sln = "CH2(CH2@1)";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(!mol);

  delete mol;
  sln = "C[1]H-CH2-C(@1)=O";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(1,2)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,0)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,3)->getBondType()==RDKit::Bond::DOUBLE);

  delete mol;
  sln = "C[1]H-CH2-CH(@1)O";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(1,2)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,0)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,3)->getBondType()==RDKit::Bond::SINGLE);

  delete mol;
  sln = "C[1]H-CH2-C(=@1)O";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(1,2)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,0)->getBondType()==RDKit::Bond::DOUBLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,3)->getBondType()==RDKit::Bond::SINGLE);

  delete mol;
  sln = "C[1]H-CH2-C(O)=@1";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(1,2)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,0)->getBondType()==RDKit::Bond::DOUBLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,3)->getBondType()==RDKit::Bond::SINGLE);

  delete mol;
  sln = "C[1]H-CH2-C(O)(=@1)";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(mol);
  TEST_ASSERT(mol->getNumAtoms()==4);
  TEST_ASSERT(mol->getRingInfo()->numRings()==1);
  TEST_ASSERT(mol->getBondBetweenAtoms(0,1)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(1,2)->getBondType()==RDKit::Bond::SINGLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,0)->getBondType()==RDKit::Bond::DOUBLE);
  TEST_ASSERT(mol->getBondBetweenAtoms(2,3)->getBondType()==RDKit::Bond::SINGLE);

  delete mol;
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}

void test14(){
  RDKit::RWMol *mol;
  std::string sln;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test14: error catching " << std::endl;

  sln = "CH2(C@1H2)CH2(CH2CH2C[1]H2)";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(!mol);

  sln = "CH2(CH2[1])CH2(CH2CH2CH2@1)";
  mol=RDKit::SLNToMol(sln);
  TEST_ASSERT(!mol);

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

void test15(){
  RDKit::RWMol *mol;
  std::string sln;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test15: CTAB properties " << std::endl;

  {
    sln = "CH4<blah>";
    mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->hasProp("blah"));
    delete mol;
  }

  {
    sln = "CH4<name=methane>";
    mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->hasProp("_Name"));
    std::string sval;
    mol->getProp("_Name",sval);
    TEST_ASSERT(sval=="methane");
    delete mol;
  }

  {
    sln = "CH4<blah;foo=\"1\">";
    mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->hasProp("blah"));
    TEST_ASSERT(mol->hasProp("foo"));
    std::string sval;
    mol->getProp("foo",sval);
    TEST_ASSERT(sval=="1");
    delete mol;
  }
  {
    sln = "CH4<blah;foo=1>";
    mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->hasProp("blah"));
    TEST_ASSERT(mol->hasProp("foo"));
    std::string sval;
    mol->getProp("foo",sval);
    TEST_ASSERT(sval=="1");
    delete mol;
  }
  {
    sln = "CH4<name=\"methane\";blah;coord2d=(1,0);too.small;test=lots and-lots of special,characters all at once.>";
    mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->hasProp("blah"));
    std::string sval;
    mol->getProp("_Name",sval);
    TEST_ASSERT(sval=="methane");
    mol->getProp("coord2d",sval);
    TEST_ASSERT(sval=="(1,0)");
    TEST_ASSERT(mol->hasProp("too.small"));
    TEST_ASSERT(mol->hasProp("test"));
    mol->getProp("test",sval);
    TEST_ASSERT(sval=="lots and-lots of special,characters all at once.");
    delete mol;
  }

  {
    // Though it isn't part of the spec,
    // sometimes we have multiple ctab property blocks:
    sln = "CH4<foo=1><bar=2>";
    mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->hasProp("foo"));
    TEST_ASSERT(mol->hasProp("bar"));
    std::string sval;
    mol->getProp("foo",sval);
    TEST_ASSERT(sval=="1");
    mol->getProp("bar",sval);
    TEST_ASSERT(sval=="2");
    delete mol;
  }

  

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

void test16(){
  RDKit::RWMol *mol;
  std::string sln;

  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test16: simple macro atoms " << std::endl;

  {
    sln = "CH3ZCH3{Z:O}";
    mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==3);
    TEST_ASSERT(mol->getAtomWithIdx(1)->getAtomicNum()==8);
    delete mol;
  }
  {
    sln = "CH3ZGCH3{Z:O}{G:N}";
    mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==4);
    TEST_ASSERT(mol->getAtomWithIdx(1)->getAtomicNum()==8);
    TEST_ASSERT(mol->getAtomWithIdx(2)->getAtomicNum()==7);
    delete mol;
  }

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

void testIssue278(){
  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test issue278: handling of 'not' and 'is' queries on Any" << std::endl;

  {
    std::string sln = "Any[IS=C(=O)]";
    RDKit::RWMol *mol=RDKit::SLNQueryToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==1);
    TEST_ASSERT(mol->getAtomWithIdx(0)->hasQuery());
    delete mol;
  }
  {
    std::string sln = "Any[NOT=C(=O)]";
    RDKit::RWMol *mol=RDKit::SLNQueryToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==1);
    TEST_ASSERT(mol->getAtomWithIdx(0)->hasQuery());
    delete mol;
  }
  {
    std::string sln = "Any[IS=C(=O)]";
    RDKit::RWMol *mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==1);
    TEST_ASSERT(mol->getAtomWithIdx(0)->hasQuery());
    delete mol;
  }
  {
    std::string sln = "Any[NOT=C(=O)]";
    RDKit::RWMol *mol=RDKit::SLNToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==1);
    TEST_ASSERT(mol->getAtomWithIdx(0)->hasQuery());
    delete mol;
  }
  BOOST_LOG(rdInfoLog) << "\tdone" << std::endl;
}
void testIssue277(){
  BOOST_LOG(rdInfoLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdInfoLog) << "Test issue277: parse error with & " << std::endl;

  {
    std::string sln = "Any[NOT=C,IS=O]";
    RDKit::RWMol *mol=RDKit::SLNQueryToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==1);
    TEST_ASSERT(mol->getAtomWithIdx(0)->hasQuery());
    delete mol;
  }
  {
    std::string sln = "Any[NOT=C;IS=O]";
    RDKit::RWMol *mol=RDKit::SLNQueryToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==1);
    TEST_ASSERT(mol->getAtomWithIdx(0)->hasQuery());
    delete mol;
  }
  {
    std::string sln = "Any[NOT=C&IS=O]";
    RDKit::RWMol *mol=RDKit::SLNQueryToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==1);
    TEST_ASSERT(mol->getAtomWithIdx(0)->hasQuery());
    delete mol;
  }
  {
    std::string sln = "Any[NOT=C,N&IS=O,S]";
    RDKit::RWMol *mol=RDKit::SLNQueryToMol(sln);
    TEST_ASSERT(mol);
    TEST_ASSERT(mol->getNumAtoms()==1);
    TEST_ASSERT(mol->getAtomWithIdx(0)->hasQuery());
    delete mol;
  }
  {
    std::string sln = "Hev[!r;NOT=N]";
    RDKit::RWMol *patt=RDKit::SLNQueryToMol(sln);
    TEST_ASSERT(patt);
    TEST_ASSERT(patt->getNumAtoms()==1);
    TEST_ASSERT(patt->getAtomWithIdx(0)->hasQuery());

    std::string smi = "CC1CC1N";
    RDKit::RWMol *mol=RDKit::SmilesToMol(smi);
    std::vector<RDKit::MatchVectType> mV;
    TEST_ASSERT(mol);
    TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
    TEST_ASSERT(mV.size()==1);
    TEST_ASSERT(mV[0].size()==1);
    TEST_ASSERT(mV[0][0].second==0);

    delete mol;
    delete patt;
  }
  {
    std::string sln = "Hev[!r&NOT=N]";
    RDKit::RWMol *patt=RDKit::SLNQueryToMol(sln);
    TEST_ASSERT(patt);
    TEST_ASSERT(patt->getNumAtoms()==1);
    TEST_ASSERT(patt->getAtomWithIdx(0)->hasQuery());

    std::string smi = "CC1CC1N";
    RDKit::RWMol *mol=RDKit::SmilesToMol(smi);
    std::vector<RDKit::MatchVectType> mV;
    TEST_ASSERT(mol);
    TEST_ASSERT(RDKit::SubstructMatch(*mol,*patt,mV)==1);
    TEST_ASSERT(mV.size()==1);
    TEST_ASSERT(mV[0].size()==1);
    TEST_ASSERT(mV[0][0].second==0);

    delete mol;
    delete patt;
  }

  {
    // examples from Pat Walters, taken from http://pubs.acs.org/doi/abs/10.1021/ci300461a
    std::string slns[]={
      "HetC(=O)O-[!R]C[8]:Hev(Any[NOT=O,S[TAC=2],C[TAC=4],N[TAC=3]]):Hev:Hev(Any[IS=Hal,C#N,C(F)(F)F,S(=O)=O,C(=O)&NOT=C(=O)OH]):Hev:Hev(Any[NOT=O,S[TAC=2],C[TAC=4],N[TAC=3]]):@8",
      "HetC(=O)O-[!R]C[8]:Hev(Any[IS=Hal,C#N,C(F)(F)F,S(=O)=O,C(=O)&NOT=C(=O)OH]):Hev:Hev(Any[NOT=O,S[TAC=2],C[TAC=4],N[TAC=3]]):Hev:Hev(Any[NOT=O,S[TAC=2],C[TAC=4],N[TAC=3]]):@8",
      "CCH=[!R]C(Any[IS=H,C])Any[IS=C#N,C(=O)&NOT=C(=O)Any[IS=N,O]]",
      "Any[IS=C,O]CH=[!R]C(Any[IS=C(=O),S(=O),C#N,Hal,C(Hal)(Hal)Hal&NOT=C(=O)OH])Any[IS=C(=O),S(=O),C#N&NOT=C(=O)OH]",
      "C[1](C(=O)OC[5]:C:C:C:C:C:@5CH=@1)Any[IS=C(=O),C(=S),S(=O),C#N,Hal,C(Hal)(Hal)Hal&NOT=C(=O)OH]",
      "C[1](=CHOC[5]:C:C:C:C:C:@5C@1=O)Any[IS=C(=O),C(=S),S(=O),C#N,Hal,C(Hal)(Hal)Hal&NOT=C(=O)OH]",
      "C[1]:N:Any(Any[IS=Hal,S(=O)(=O)C]):Any:Any(Any[IS=Hal,C(C)=NO,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):Any:@1",
      "C[1]:N:Any(Any[IS=Hal,C(C)=NO,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):Any:Any(Any[IS=Hal,S(=O)(=O)C]):Any:@1",
      "C[1]:N:Any(Any[IS=Hal,S(=O)(=O)C]):Any(Any[IS=Hal,C(C)=NO,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):Any:Any:@1",
      "C[1]:N:Any(Any[IS=Hal,S(=O)(=O)C]):Any:Any:Any(Any[IS=Hal,C(C)=NO,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):@1",
      "C[1](Any[IS=Hal,C(C)=NO,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):N:Any(Any[IS=Hal,S(=O)(=O)C]):Any(Any[NOT=N]):Any(Any[NOT=N]):Any:@1",
      "C[1]:N:Any:Any(Any[IS=Hal,C(C)=NO,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):Any(Any[IS=Hal,S(=O)(=O)C]):Any:@1",
      "C[1](Any[NOT=N,O]):C(Any[IS=Hal,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):C(Any[IS=Hal,S(=O)(=O)C,C[r](=O)NC]):C(Any[NOT=N,O]):C(Any[NOT=N,O]):C(Any[IS=Hal,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):@1",
      "C[1](Any[IS=Hal,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):C(Any[IS=Hal,S(=O)(=O)C,C[r](=O)NC]):C(Any[IS=Hal,C#N,C(=O),C(F)(F)F,S(=O)=O&NOT=C(=O)OH]):C(Any[NOT=N,O]):C(Any[NOT=N,O]):C(Any[NOT=N,O]):@1",
      "N(Any[IS=H,C[TAC=4]&NOT=C[TAC=4]-[R]C[TAC=4]N])(Any[IS=H,C[TAC=4]&NOT=C[TAC=4]-[R]C[TAC=4]N])(Any[IS=H,C[TAC=4]&NOT=C[TAC=4]-[R]C[TAC=4]N])<max=1>",
      "Any[IS=H,C&NOT=C=O]N[!r](Any[IS=H,C&NOT=C=O])C(=O)C<max=2>",
      "Hev[!r&NOT=NC(=O)NC(=O)]Hev[!r&NOT=NC(=O)NC(=O)]Hev[!r&NOT=NC(=O)NC(=O)]Hev[!r&NOT=NC(=O)NC(=O)]Hev[!r&NOT=NC(=O)NC(=O)]Hev[!r&NOT=NC(=O)NC(=O)]Hev[!r&NOT=NC(=O)NC(=O)]Hev[!r&NOT=NC(=O)NC(=O)]",
      "Hev[!r&NOT=C=O,S(=O)(=O),N*S(=O),N*(C=O)]Hev[!r&NOT=C=O,S(=O)(=O),N*S(=O),N*(C=O)]Hev[!r&NOT=C=O,S(=O)(=O),N*S(=O),N*(C=O)]Hev[!r&NOT=C=O,S(=O)(=O),N*S(=O),N*(C=O)]Hev[!r&NOT=C=O,S(=O)(=O)]Any[IS=CH3,OH,NH2,N(CH3)CH3]",
      "EOF"
    };
    unsigned int i=0;
    while(slns[i]!="EOF"){
      RDKit::RWMol *mol=RDKit::SLNQueryToMol(slns[i++]);
      TEST_ASSERT(mol);
    }
    
  }

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


int
main(int argc, char *argv[])
{
  RDLog::InitLogs();

  // FIX: need a test for handling Hs in the SLN itself. This should be done for
  // both normal and query SLNs and must be done after the SLN parser handles
  // that case (errr, duh)
#if 1 
  test1();
  test2();
  test3();
  test4();
  test5();
  test6();
  test7();
  test8();
  test9();
  test10();
  //test11();
  test12();
  test13();
  test14();
  test15();
  test16();
#endif
  testIssue277();
  testIssue278();
}