rdkit/Code/GraphMol/memtest1.cpp

// $Id$
//
//  Copyright (C) 2014 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 <GraphMol/RDKitBase.h>
#include <GraphMol/MonomerInfo.h>
#include <GraphMol/RDKitQueries.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <RDGeneral/types.h>
#include <RDGeneral/RDLog.h>
#include <RDGeneral/Dict.h>


#include <iostream>
using namespace std;
using namespace RDKit;


void testBasics()
{
  BOOST_LOG(rdInfoLog)  << "-----------------------\n Basic Allocations" << std::endl;
  Atom *a1 = new Atom(6);
  Bond *b1 = new Bond();
  ROMol *m1 = new ROMol();

  a1 = NULL; // intentional leak
  BOOST_LOG(rdInfoLog)  << "Finished" << std::endl;
}

void testSMILES()
{
  BOOST_LOG(rdInfoLog)  << "-----------------------\n SMILES Read" << std::endl;
  string smi="CCOC";
  ROMol *m = SmilesToMol(smi);
  m = SmilesToMol(smi,0,false);
  smi="C1COC1";
  RWMol *m2 = SmilesToMol(smi);
  m2 = SmilesToMol(smi,0,false);
  m2 = SmilesToMol(smi,0,false);
  unsigned int failed;
  MolOps::sanitizeMol(*m2,failed,MolOps::SANITIZE_CLEANUP|MolOps::SANITIZE_PROPERTIES);
  m2 = SmilesToMol(smi,0,false);
  MolOps::sanitizeMol(*m2,failed,MolOps::SANITIZE_CLEANUP|MolOps::SANITIZE_PROPERTIES);
  MolOps::symmetrizeSSSR(*m2);
  m2 = SmilesToMol(smi,0,false);
  MolOps::sanitizeMol(*m2);

  m2 = SmilesToMol(smi,0,false);
  MolOps::sanitizeMol(*m2);
  MolOps::assignStereochemistry(*m2,true,true,false);

  m2 = SmilesToMol(smi,0,false);
  MolOps::sanitizeMol(*m2);
  MolOps::assignStereochemistry(*m2,true,true,true);

  BOOST_LOG(rdInfoLog)  << "Finished" << std::endl;
}

void testMol()
{
  RWMol *m1 = new RWMol();
  m1->addAtom(new Atom(6),true,true);
  m1->addAtom(new Atom(6),true,true);
  m1->addAtom(new Atom(7),true,true);
  m1->addAtom(new Atom(6),true,true);
  m1->addBond(0,1,Bond::SINGLE);
  m1->addBond(1,2,Bond::SINGLE);
  m1->addBond(2,3,Bond::SINGLE);
  MolOps::sanitizeMol(*m1);
}

void testMols()
{
  std::string smis[] = {
    "CN1CCC[C@H]1c2cccnc2",
    "CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O",
    "C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O",
    "CCN(CC)C(=O)[C@@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34",
    "CCCN(CCC)[C@H]1CCc2c(O)cccc2C1",
    "CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)C(=O)C",
    "CC1(C)Oc2ccc3C=CC(=O)Oc3c2[C@@H](OC(=O)C45CCC(C)(C(=O)O4)C5(C)C)[C@H]1OC(=O)C67CCC(C)(C(=O)O6)C7(C)C",
    "CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc2cccnc2",
    "CN1N=C(S/C/1=N/C(=O)C)S(=O)(=O)N",
    "COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C",
    "EOS"
  };
  for(int i=0;smis[i]!="EOS";++i){
    RWMol *m=SmilesToMol(smis[i],0,false);
  }
  for(int i=0;smis[i]!="EOS";++i){
    RWMol *m=SmilesToMol(smis[i],0,false);
    MolOps::sanitizeMol(*m);
  }
}



void testProps()
{
  BOOST_LOG(rdInfoLog)  << "-----------------------\n properties" << std::endl;
  string smi="C1COC1";
  RWMol *m = SmilesToMol(smi,0,false);
  m = SmilesToMol(smi,0,false);
  for(ROMol::AtomIterator ai=m->beginAtoms();ai!=m->endAtoms();++ai){
    unsigned int v=1;
    (*ai)->setProp("foo",1,true);
  }
  m = SmilesToMol(smi,0,false);
  for(ROMol::BondIterator ai=m->beginBonds();ai!=m->endBonds();++ai){
    unsigned int v=1;
    (*ai)->setProp("foo",1,true);
  }
  m = SmilesToMol(smi,0,false);
  for(ROMol::AtomIterator ai=m->beginAtoms();ai!=m->endAtoms();++ai){
    unsigned int v=1;
    (*ai)->setProp("foo",1,true);
    (*ai)->setProp("bar",1,true);
  }
  m = SmilesToMol(smi,0,false);
  for(ROMol::AtomIterator ai=m->beginAtoms();ai!=m->endAtoms();++ai){
    unsigned int v=1;
    (*ai)->setProp("foo",1,true);
    (*ai)->setProp("bar",1,true);
    (*ai)->setProp("baz",1,true);
  }
  m = SmilesToMol(smi,0,false);
  for(ROMol::AtomIterator ai=m->beginAtoms();ai!=m->endAtoms();++ai){
    unsigned int v=1;
    (*ai)->setProp("foo",1,false);
  }
  m = SmilesToMol(smi,0,false);
  for(ROMol::AtomIterator ai=m->beginAtoms();ai!=m->endAtoms();++ai){
    unsigned int v=1;
    (*ai)->setProp("foo",1,false);
    (*ai)->setProp("bar",1,false);
  }
  m = SmilesToMol(smi,0,false);
  for(ROMol::AtomIterator ai=m->beginAtoms();ai!=m->endAtoms();++ai){
    unsigned int v=1;
    (*ai)->setProp("foo",1,false);
    (*ai)->setProp("bar",1,false);
    (*ai)->setProp("baz",1,false);
  }
  BOOST_LOG(rdInfoLog)  << "Finished" << std::endl;
}

void testDict()
{
  BOOST_LOG(rdInfoLog)  << "-----------------------\n dict" << std::endl;
  int val=1;
  Dict *d = new Dict();
  d = new Dict();
  d->setVal<int>("foo",val);
  d = new Dict();
  d->setVal<int>("foo",val);
  d->setVal<int>("bar",val);
  d = new Dict();
  d->setVal<int>("foo",val);
  d->setVal<int>("bar",val);
  d->setVal<int>("baz",val);
  BOOST_LOG(rdInfoLog)  << "Finished" << std::endl;
}
// -------------------------------------------------------------------
int main()
{
  RDLog::InitLogs();
  //boost::logging::enable_logs("rdApp.info");
  // test1();  // <- this doesn't seem to actually do anything
#if 1
  //testBasics();
  //testSMILES();
  //testMol();
  //testMols();
  //testProps();
  testDict();

#endif

  return 0;
}