Beispiel #1
0
  Molecule * OpenbabelWrapper::openFile(const QString &fileName,
                                        const QString &fileType,
                                        const QString &fileOptions)
  {
    // Check that the file can be read from disk
    if (!canOpen(fileName, QFile::ReadOnly | QFile::Text))
      return 0;

    // Construct the OpenBabel objects, set the file type
    OBConversion conv;
    OBFormat *inFormat;
    if (!fileType.isEmpty() && !conv.SetInFormat(fileType.toAscii().data()))
      // Input format not supported
      return 0;
    else {
      inFormat = conv.FormatFromExt(fileName.toAscii().data());
      if (!conv.SetInFormat(inFormat))
        // Input format not supported
        return 0;
    }

    // set any options
    if (!fileOptions.isEmpty()) {
      foreach(const QString &option,
              fileOptions.split('\n', QString::SkipEmptyParts)) {
        conv.AddOption(option.toAscii().data(), OBConversion::INOPTIONS);
      }
    }
void testPdbOccupancies()
{
  // See https://github.com/openbabel/openbabel/pull/1558
  OBConversion conv;
  OBMol mol;
  conv.SetInFormat("cif");
  conv.SetOutFormat("pdb");
  conv.ReadFile(&mol, GetFilename("test08.cif"));

  string pdb = conv.WriteString(&mol);
  conv.AddOption("o", OBConversion::OUTOPTIONS);
  pdb = conv.WriteString(&mol);

  OB_ASSERT(pdb.find("HETATM    1 NA   UNL     1       0.325   0.000   4.425  0.36") != string::npos);
  OB_ASSERT(pdb.find("HETATM   17  O   UNL     8       1.954   8.956   3.035  1.00") != string::npos);

  OBMol mol_pdb;
  conv.SetInFormat("pdb");
  conv.ReadFile(&mol_pdb, GetFilename("test09.pdb"));

  pdb = conv.WriteString(&mol_pdb);
  OB_ASSERT(pdb.find("HETATM    1 NA   UNL     1       0.325   0.000   4.425  0.36") != string::npos);
  OB_ASSERT(pdb.find("HETATM    2 NA   UNL     1       0.002   8.956   1.393  0.10") != string::npos);
  OB_ASSERT(pdb.find("HETATM   17  O   UNL     8       1.954   8.956   3.035  1.00") != string::npos);
}
Beispiel #3
0
void testSpaceGroupClean()
{
  // See https://github.com/openbabel/openbabel/pull/254
  OBConversion conv;
  OBMol mol;
  conv.SetInFormat("cif");
  conv.SetOutFormat("pdb");
  conv.ReadFile(&mol, GetFilename("test02.cif"));
  OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell);
  const SpaceGroup* pSG = pUC->GetSpaceGroup();
  SpaceGroup* sg = new SpaceGroup(*pSG);
  pSG = SpaceGroup::Find(sg);
  OB_ASSERT( pSG != NULL );

  // Check also for errors and warnings
  string summary = obErrorLog.GetMessageSummary();
  OB_ASSERT( summary.find("error") == string::npos);
  OB_ASSERT( summary.find("warning") == string::npos);

  OB_ASSERT( pSG->GetId() == 166 );

  string pdb = conv.WriteString(&mol);
  pdb = conv.WriteString(&mol);

  OB_ASSERT(pdb.find("H -3 m") != string::npos);
}
Beispiel #4
0
void testIsomorphism1()
{
  OBMol mol;
  OBConversion conv;
  conv.SetInFormat("smi");
  conv.ReadString(&mol, "CC1CCC(C)CC1");

  OBQuery *query = CompileMoleculeQuery(&mol);
  OBIsomorphismMapper *mapper = OBIsomorphismMapper::GetInstance(query);
  OBIsomorphismMapper::Mappings maps;
  mapper->MapAll(&mol, maps);

  OB_ASSERT( maps.size() == 4 );

  delete query;
  delete mapper;

  query = CompileSmilesQuery("C1(C)CCC(C)CC1");
  mapper = OBIsomorphismMapper::GetInstance(query);

  OBIsomorphismMapper::Mapping map;
  mapper->MapFirst(&mol, map);
  OB_ASSERT( map.size() == 8 );

  mapper->MapUnique(&mol, maps);
  OB_ASSERT( maps.size() == 1 );

  mapper->MapAll(&mol, maps);
  OB_ASSERT( maps.size() == 4 );

  delete query;
  delete mapper;
}
Beispiel #5
0
  void LinMorphExtension::loadFile(QString file)
  {
    qDebug("LinMorphExtension::loadFile()");

    if (file.isEmpty())
      return;

    if (!m_secondMolecule) 
      m_secondMolecule = new Molecule;
    
    OBConversion conv;
    OBFormat *inFormat = OBConversion::FormatFromExt(( file.toAscii() ).data() );        
    if ( !inFormat || !conv.SetInFormat( inFormat ) ) {
      QMessageBox::warning( NULL, tr( "Avogadro" ),
          tr( "Cannot read file format of file %1." )
          .arg( file ) );
      return;
    }

    if (!conv.ReadFile(m_secondMolecule, file.toStdString())) {
      QMessageBox::warning( NULL, tr( "Avogadro" ),
	  tr( "Read mol file %1 failed." )
          .arg( file ) );
      return;
    }

    qDebug("LinMorphExtension::loadFile complete");
    computeConformers(m_secondMolecule);

    m_linMorphDialog->setFrame(1);
    m_timeLine->setFrameRange(1, m_frameCount);
    setDuration(m_linMorphDialog->fps());
  }
Beispiel #6
0
bool MakeQueriesFromMolInFile(vector<OBQuery*>& queries, const std::string& filename, int* pnAtoms, bool noH)
{
    OBMol patternMol;
    patternMol.SetIsPatternStructure();
    OBConversion patternConv;
    OBFormat* pFormat;
    //Need to distinguish between filename and SMARTS. Not infallable...
    if( filename.empty() ||
        filename.find('.')==string::npos ||
        !(pFormat = patternConv.FormatFromExt(filename.c_str())) ||
        !patternConv.SetInFormat(pFormat) ||
        !patternConv.ReadFile(&patternMol, filename) ||
        patternMol.NumAtoms()==0)
      return false;

    if(noH)
      patternMol.DeleteHydrogens();

    do
    {
      *pnAtoms = patternMol.NumHvyAtoms();
      queries.push_back(CompileMoleculeQuery(&patternMol));
    }while(patternConv.Read(&patternMol));
    return true;
}
// Helper function to read molecule from file
shared_ptr<OBMol> GetMol(const std::string &filename)
{
  // Create the OBMol object.
  shared_ptr<OBMol> mol(new OBMol);

  // Create the OBConversion object.
  OBConversion conv;
  OBFormat *format = conv.FormatFromExt(filename.c_str());
  if (!format || !conv.SetInFormat(format)) {
    std::cout << "Could not find input format for file " << filename << std::endl;
    return mol;
  }

  // Open the file.
  std::ifstream ifs(filename.c_str());
  if (!ifs) {
    std::cout << "Could not open " << filename << " for reading." << std::endl;
    return mol;
  }
  // Read the molecule.
  if (!conv.Read(mol.get(), &ifs)) {
    std::cout << "Could not read molecule from file " << filename << std::endl;
    return mol;
  }

  return mol;
}
Beispiel #8
0
void testTetrahedralStereo1()
{
  cout << "testTetrahedralStereo1()" << endl;
  // read a smiles string
  OBMol mol;
  OBConversion conv;
  OB_REQUIRE( conv.SetInFormat("smi") );
  cout << "smiles: C[C@H](O)N" << endl;
  OB_REQUIRE( conv.ReadString(&mol, "C[C@H](O)N") );

  // get the stereo data
  OB_REQUIRE( mol.HasData(OBGenericDataType::StereoData) );
  std::vector<OBGenericData *> stereoData = mol.GetAllData(OBGenericDataType::StereoData);
  OB_REQUIRE( stereoData.size() == 1 );

  // convert to tetrahedral data
  OB_REQUIRE( ((OBStereoBase*)stereoData[0])->GetType() == OBStereo::Tetrahedral );
  OBTetrahedralStereo *ts = dynamic_cast<OBTetrahedralStereo*>(stereoData[0]);
  OB_REQUIRE( ts );

  // print the configuration
  cout << *ts << endl;

  // construct a valid configuration here
  //
  // C[C@H](O)N
  // 0 1 2  3 4  <- ids
  //
  OBTetrahedralStereo::Config cfg(1, 0, OBStereo::MakeRefs(4, 3, 2), OBStereo::Clockwise);

  // compare stereochemistry
  OB_REQUIRE( ts->GetConfig() == cfg );

  cout << endl;
}
  void InputFileExtension::readOutputFile(const QString filename)
  {
    QApplication::setOverrideCursor(Qt::WaitCursor);
    OBConversion conv;
    OBFormat     *inFormat = conv.FormatFromExt( filename.toAscii() );
    if ( !inFormat || !conv.SetInFormat( inFormat ) ) {
      QApplication::restoreOverrideCursor();
      QMessageBox::warning(m_widget, tr("Avogadro"),
        tr("Cannot read file format of file %1.").arg(filename));
      return;
    }

    // TODO: Switch to MoleculeFile
    ifstream ifs;
    ifs.open(QFile::encodeName(filename));
    if (!ifs) { // shouldn't happen, already checked file above
      QApplication::restoreOverrideCursor();
      QMessageBox::warning(m_widget, tr("Avogadro"),
        tr("Cannot read file %1.").arg( filename ) );
      return;
    }

    OBMol *obmol = new OBMol;
    if (conv.Read(obmol, &ifs)) {
      Molecule *mol = new Molecule;
      mol->setOBMol(obmol);
      mol->setFileName(filename);
      emit moleculeChanged(mol, Extension::DeleteOld);
      m_molecule = mol;
    }

    QApplication::restoreOverrideCursor();
  }
void ColoredMol::color()
{
    OBConversion conv;

    std::string ext = boost::filesystem::extension(ligName);
    if(ext.compare(".pdb") == 0)
    {
        conv.SetInFormat("PDB");
    }
    else if(ext.compare(".pdbqt") == 0)
    {
        conv.SetInFormat("PDBQT");
    }
    else
    {
        std::cout << "File extension not supported: " << ligName << '\n';
        std::cout << "Please use .pdb or .pdbqt for ligand\n";
        exit(0);
    }

    conv.ReadFile(&ligMol, ligName);

    ext = boost::filesystem::extension(recName);
    if(ext.compare(".pdb") == 0)
    {
      conv.SetInFormat("PDB");
    }
    else
    {
        std::cout << "File extension not supported: " << recName << '\n';
        std::cout << "Please use .pdb for receptor\n";
        exit(0);
    }

    conv.ReadFile(&recMol, recName);

    addHydrogens();
    ligCenter();

    removeResidues();
    removeEachAtom();
}
Beispiel #11
0
int main(int argc,char **argv)
{
  char *program_name= argv[0];
  int c;
  char *FileIn = NULL;

  if (argc != 2) {
    cerr << " Usage: " << program_name << " <input file>\n";
    exit(-1);
  }
  else {
      FileIn  = argv[1];
  }

  // Find Input filetype
  OBConversion conv;
  OBFormat *inFormat = conv.FormatFromExt(FileIn);
    
  if (!inFormat || !conv.SetInFormat(inFormat)) {
    cerr << program_name << ": cannot read input format!" << endl;
    exit (-1);
  }

  ifstream ifs;

  // Read the file
  ifs.open(FileIn);
  if (!ifs) {
    cerr << program_name << ": cannot read input file!" << endl;
    exit (-1);
  }

  OBMol mol;
  OBPointGroup pg;

  for (c = 1;; ++c)
    {
      mol.Clear();
      conv.Read(&mol, &ifs);
      if (mol.Empty())
        break;
      
      // not needed by OBPointGroup, but useful for external programs
      mol.Center();
      mol.ToInertialFrame();

      pg.Setup(&mol);
      cout << "Point Group: " << pg.IdentifyPointGroup() << endl;

    } // end for loop
  
  return(1);
}
Beispiel #12
0
// Reading an InChI and then adding hydrogens messed up the structure
void test_Issue134_InChI_addH()
{
  OBConversion conv;
  conv.SetInFormat("inchi");
  OBMol mol;
  conv.ReadString(&mol, "InChI=1S/C2H7NO/c1-2(3)4/h2,4H,3H2,1H3/t2-/m0/s1");
  OB_ASSERT(!mol.HasData(OBGenericDataType::VirtualBondData));
  mol.AddHydrogens();
  conv.SetOutFormat("smi");
  std::string res = conv.WriteString(&mol, true);
  OB_COMPARE(res, "C[C@@H](N)O");
}
Beispiel #13
0
int main(int argc, char **argv)
{
  OBFunctionFactory *factory = OBFunctionFactory::GetFactory("MMFF94");
  OBFunction *function = factory->NewInstance();
  if (!function) {
    cout << "ERROR: could not find MMFF94 function" << endl;
    return -1;
  }

  if (argc < 2) {
    cout << "Usage: " << argv[0] << " <filename>" << endl;
    return -1;    
  }

  OBMol mol;
  OBConversion conv;
  OBFormat *format = conv.FormatFromExt(argv[1]);
  if (!format || !conv.SetInFormat(format)) {
    cout << "ERROR: could not find format for file " << argv[1] << endl;
    return -1;
  }

  std::ifstream ifs;
  ifs.open(argv[1]);
  conv.Read(&mol, &ifs);
  ifs.close();

  cout << "# atoms = " << mol.NumAtoms() << endl;
  function->GetLogFile()->SetOutputStream(&std::cout);
  function->GetLogFile()->SetLogLevel(OBLogFile::Low);

  // read options file
  if (argc == 3) {
    std::ifstream cifs;
    cifs.open(argv[2]);
    std::stringstream options;
    std::string line;
    while (std::getline(cifs, line))
      options << line << std::endl;

    function->SetOptions(options.str());
  }


  function->Setup(mol);

  OBMinimize minimize(function);

  minimize.SteepestDescent(50);


}
Beispiel #14
0
void testAutomorphismMask() {
  // read file: 3 6-rings
  //
  //     /\ /\ /\
  //    |  |  |  |
  //     \/ \/ \/
  //
  cout <<  "testAutomorphismMask" << endl;
  OBMol mol;
  OBConversion conv;
  conv.SetInFormat("cml");
  std::ifstream ifs(OBTestUtil::GetFilename("isomorphism1.cml").c_str());
  OB_REQUIRE( ifs );
  conv.Read(&mol, &ifs);

  OBIsomorphismMapper::Mappings maps;

  // First of all, how many automorphisms are there without any mask?
  // This takes about 20 seconds, so you may want to comment this out while debugging
  FindAutomorphisms(&mol, maps);
  cout << maps.size() << endl;
  OB_ASSERT( maps.size() == 4 );

  // Now, let's remove the bridge (atomId 6) of the central ring.
  //
  //     /\ /\ /\
  //    |  |  |  |
  //     \/    \/
  // both rings can be flipped around exocyclic bond, the whole molecule can be mirrored
  // horizontally, this results in 2 x 2 x 2 = 8 automorphisms
  OBBitVec mask;
  mask.SetRangeOn(1, mol.NumAtoms());
  mask.SetBitOff(6+1);
  FindAutomorphisms(&mol, maps, mask);
  cout << maps.size() << endl;
  for (unsigned int i = 0; i < maps.size(); ++i) {
    OBIsomorphismMapper::Mapping::const_iterator j;
    for (j = maps[i].begin(); j != maps[i].end(); ++j)
      cout << j->second << " ";
    cout << endl;
  }
  OB_ASSERT( maps.size() == 8 );

  // Verify that atom Id 6 does not occur anywhere in the mappings
  OBIsomorphismMapper::Mappings::const_iterator a;
  OBIsomorphismMapper::Mapping::const_iterator b;
  for (a = maps.begin(); a != maps.end(); ++a)
    for (b = a->begin(); b!= a->end(); ++b) {
      OB_ASSERT( b->first != 6 );
      OB_ASSERT( b->second != 6 );
    }
}
void testCIFMolecules()
{
  // See https://github.com/openbabel/openbabel/pull/1558
  OBConversion conv;
  OBMol mol;
  conv.SetInFormat("cif");
  conv.SetOutFormat("smi"); // check for disconnected fragments
  conv.ReadFile(&mol, GetFilename("1519159.cif"));

  string smi = conv.WriteString(&mol);
  // never, never disconnected fragments from a molecule
  OB_ASSERT(smi.find(".") == string::npos);
}
Beispiel #16
0
void testAutomorphismPreMapping()
{
  cout <<  "testAutomorphismPreMapping" << endl;
  OBMol mol;
  OBConversion conv;
  conv.SetInFormat("smi");
  conv.ReadString(&mol, "c1(C)c(C)c(C)c(C)c(C)c1");

  Automorphisms aut;
  FindAutomorphisms((OBMol*)&mol, aut);
  cout << aut.size() << endl;
  OB_ASSERT( aut.size() == 2 );
}
Beispiel #17
0
void testIsomorphismMask()
{
  // read file: 3 6-rings
  //
  //     /\ /\ /\
  //    |  |  |  |
  //     \/ \/ \/
  //
  OBMol mol;
  OBConversion conv;
  conv.SetInFormat("cml");
  std::ifstream ifs(OBTestUtil::GetFilename("isomorphism1.cml").c_str());
  OB_REQUIRE( ifs );
  conv.Read(&mol, &ifs);

  OBQuery *query = CompileSmilesQuery("C1CCCCC1");
  OBIsomorphismMapper *mapper = OBIsomorphismMapper::GetInstance(query);

  // no mask
  OBIsomorphismMapper::Mappings maps;
  mapper->MapUnique(&mol, maps);
  cout << maps.size() << endl;
  OB_ASSERT( maps.size() == 3 );

  // mask first ring
  OBBitVec mask;
  for (int i = 0; i < 6; ++i)
    mask.SetBitOn(i+1);
  mapper->MapUnique(&mol, maps, mask);
  cout << maps.size() << endl;
  OB_ASSERT( maps.size() == 1 );

  // mask second ring also
  for (int i = 6; i < 10; ++i)
    mask.SetBitOn(i+1);
  mapper->MapUnique(&mol, maps, mask);
  cout << maps.size() << endl;
  OB_ASSERT( maps.size() == 2 );

  // just mask last ring (atomIds 7-8, 10-13)
  mask.Clear();
  for (int i = 10; i < 14; ++i)
    mask.SetBitOn(i+1);
  mask.SetBitOn(7 + 1); mask.SetBitOn(8 + 1);
  mapper->MapUnique(&mol, maps, mask);
  cout << maps.size() << endl;
  OB_ASSERT( maps.size() == 1 ); // Should be same result as masking just the first ring

  delete query;
  delete mapper;
}
Beispiel #18
0
// A segfault was occuring when a Universal SMILES was output after an InChIfied SMILES.
// This was due to short-circuit caching of InChIs on reading. The fix was to limit
// the situations when the cached value was used, but also to delete the cached value
// in this particular instance.
void test_Issue135_UniversalSmiles()
{
  // Test writing U smiles after I smiles
  OBConversion conv;
  conv.SetInFormat("smi");
  OBMol mol;
  conv.ReadString(&mol, "C(=O)([O-])C(=O)O");
  conv.SetOutFormat("smi");
  conv.SetOptions("I", OBConversion::OUTOPTIONS);
  std::string res = conv.WriteString(&mol, true);
  OB_COMPARE(res, "C(=O)(C(=O)O)[O-]");
  conv.SetOptions("U", OBConversion::OUTOPTIONS);
  res = conv.WriteString(&mol, true);
  OB_COMPARE(res, "C(=O)(C(=O)[O-])O");
}
Beispiel #19
0
void testPdbOutHexagonalAlternativeOrigin2()
{
  // See https://github.com/openbabel/openbabel/pull/1558
  OBConversion conv;
  OBMol mol;
  conv.SetInFormat("cif");
  conv.SetOutFormat("pdb");
  conv.ReadFile(&mol, GetFilename("test06.cif"));

  string pdb = conv.WriteString(&mol);
  conv.AddOption("o", OBConversion::OUTOPTIONS);
  pdb = conv.WriteString(&mol);

  OB_ASSERT(pdb.find("H -3 m") != string::npos);
}
Beispiel #20
0
void testPdbRemSpacesHMName()
{
  // See https://github.com/openbabel/openbabel/pull/1558
  OBConversion conv;
  OBMol mol;
  conv.SetInFormat("cif");
  conv.SetOutFormat("pdb");
  conv.ReadFile(&mol, GetFilename("test07.cif"));

  string pdb = conv.WriteString(&mol);
  conv.AddOption("o", OBConversion::OUTOPTIONS);
  pdb = conv.WriteString(&mol);

  OB_ASSERT(pdb.find("I41/amd:2") != string::npos);
}
Beispiel #21
0
// Delete hydrogens should not remove charged or isotopic hydrogens or [H][H] or [Cu][H][Cu]
// or hydrogens with assigned atom classes
void test_Issue178_DeleteHydrogens()
{
  OBConversion conv;
  conv.SetInFormat("smi");
  OBMol mol;
  // Test DeleteHydrogens() and DeleteNonPolarHydrogens()
  static const char *smi[] = { "C[H]", "[H][H]", "C[1H]", "C[H]C", "C[H+]" };
  int numHs[] = { 0, 2, 1, 1, 1 };
  for (int i = 0; i < 5; ++i) {
    for (int j = 0; j < 2; ++j) {
      conv.ReadString(&mol, smi[i]);
      if (j == 0)
        mol.DeleteHydrogens();
      else
        mol.DeleteNonPolarHydrogens();
      int myNumHs = 0;
      FOR_ATOMS_OF_MOL(atom, mol)
        if (atom->IsHydrogen())
          myNumHs++;
      OB_COMPARE(myNumHs, numHs[i]);
    }
  }
  // Test DeletePolarHydrogens()
  static const char *smiB[] = { "N[H]", "[H][H]", "N[1H]", "N[H]C", "N[H+]" };
  int numHsB[] = { 0, 2, 1, 1, 1 };
  for (int i = 0; i < 5; ++i) {
    conv.ReadString(&mol, smiB[i]);
    mol.DeletePolarHydrogens();
    int myNumHs = 0;
    FOR_ATOMS_OF_MOL(atom, mol)
      if (atom->IsHydrogen())
        myNumHs++;
    OB_COMPARE(myNumHs, numHsB[i]);
  }
  // Test atom class
  // Currently, the SMILES parser does not retain atom classes for hydrogens on reading so...
  conv.ReadString(&mol, "C[H]");
  OBAtomClassData *ac = new OBAtomClassData;
  ac->Add(2, 99); // Assign the hydrogen (atom 2) a class of 99
  mol.SetData(ac);
  mol.DeleteHydrogens();
  int myNumHs = 0;
  FOR_ATOMS_OF_MOL(atom, mol)
    if (atom->IsHydrogen())
      myNumHs++;
  OB_COMPARE(myNumHs, 1);
}
Beispiel #22
0
void testAlternativeOrigin()
{
  // See https://github.com/openbabel/openbabel/pull/1558
  OBConversion conv;
  OBMol mol;
  conv.SetInFormat("cif");
  conv.ReadFile(&mol, GetFilename("test04.cif"));
  OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell);
  const SpaceGroup* pSG = pUC->GetSpaceGroup();
  SpaceGroup* sg = new SpaceGroup(*pSG);
  pSG = SpaceGroup::Find(sg);

  string summary = obErrorLog.GetMessageSummary();
  OB_ASSERT( summary.find("warning") == string::npos);
  OB_ASSERT( pSG != NULL );
  OB_ASSERT( pSG->GetOriginAlternative() == 1);
}
int main(int argc, char **argv)
{
  // Define location of file formats for testing
#ifdef FORMATDIR
    char env[BUFF_SIZE];
    snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
    putenv(env);
#endif  

  std::ifstream ifs(GetFilename("canonstable.can").c_str());
  OB_REQUIRE( ifs );


  OBMol mol;
  OBConversion conv;
  conv.SetInFormat("smi");
  conv.SetOutFormat("can");

  std::string line;
  while (std::getline(ifs, line)) {
    OB_REQUIRE( conv.ReadString(&mol, line.c_str()) );

    std::vector<OBAtom*> atoms;
    FOR_ATOMS_OF_MOL(atom, mol)
      atoms.push_back(&*atom);

    for (int i = 0; i < 5; ++i) {
      // shuffle the atoms
      std::random_shuffle(atoms.begin(), atoms.end());
      mol.RenumberAtoms(atoms);

      // get can smiles
      mol.SetTitle("");
      std::string cansmi = conv.WriteString(&mol, true);
      // comapare with ref
      if (cansmi != line) {
        cout << "ref = " << line << endl;
        cout << "can = " << cansmi << endl;
        OB_ASSERT( cansmi == line );
      }
    }
  }
 
  return 0;
}
Beispiel #24
0
void testPdbOutAlternativeOrigin()
{
  // See https://github.com/openbabel/openbabel/pull/1558
  OBConversion conv;
  OBMol mol;
  conv.SetInFormat("cif");
  conv.SetOutFormat("pdb");
  conv.ReadFile(&mol, GetFilename("test04.cif"));

  string pdb = conv.WriteString(&mol);
  // ending space is needed to check that there is no origin set
  OB_ASSERT(pdb.find("P 4/n b m ") != string::npos);

  conv.AddOption("o", OBConversion::OUTOPTIONS);
  pdb = conv.WriteString(&mol);

  OB_ASSERT(pdb.find("P 4/n b m:1") != string::npos);
}
char *serializeMolecule(const char *molecule) {
    string instring(molecule);
    string outstring;
    istringstream inStream(instring);

    LibHandler ob_lib;

    if (!ob_lib.isLoaded()) {
        return NULL;
    }

    OBMol mol;
    OBConversion conv;
    conv.SetInFormat(MOLECULE_TYPE);
    conv.Read(&mol,&inStream);

    return serializeOBMol(mol);
}
Beispiel #26
0
int main(int argc, char **argv)
{
  if (argc < 2) {
    std::cerr << "Usage: " << argv[0] << " filename" << std::endl;
    return -1;
  }

  // read a molecule
  OBConversion conv;
  OBFormat *format = conv.FormatFromExt(argv[1]);
  conv.SetInFormat(format);

  std::string filename(argv[1]);
  std::ifstream ifs;
  ifs.open(filename.c_str());
  if (!ifs) {
    std::cerr << "Could not open " << filename << std::endl;
    return -1;
  }

  CairoPainter *painter = new CairoPainter;
  OBDepict depictor(painter);
 
  string::size_type pos = filename.find_last_of(".");
  if (pos != string::npos)
    filename = filename.substr(0, pos);

  OBMol mol;
  unsigned int count = 1;
  while (conv.Read(&mol, &ifs)) {
    // depict the molecule
    depictor.DrawMolecule(&mol);
    depictor.AddAtomLabels(OBDepict::AtomSymmetryClass);
    
    std::stringstream ss;
    ss << filename << count << ".png";
    painter->WriteImage(ss.str());

    count++;
  }

  return 0;
}
Beispiel #27
0
void testDecayToP1()
{
  // See https://github.com/openbabel/openbabel/pull/261
  OBConversion conv;
  OBMol mol;
  conv.SetInFormat("cif");
  conv.ReadFile(&mol, GetFilename("test03.cif"));
  OBUnitCell* pUC = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell);
  const SpaceGroup* pSG = pUC->GetSpaceGroup();
  SpaceGroup* sg = new SpaceGroup(*pSG);
  pSG = SpaceGroup::Find(sg);
  OB_ASSERT( pSG != NULL );

  // Check also for errors and warnings
  string summary = obErrorLog.GetMessageSummary();
  OB_ASSERT( summary.find("2 warnings") != string::npos);

  OB_ASSERT( pSG->GetId() == 1 );
}
Beispiel #28
0
void testIsomorphism4()
{
  cout << "testIsomorphism4" << endl;
  OBMol mol;
  OBConversion conv;
  conv.SetInFormat("smi");
  conv.ReadString(&mol, "C12C(C2)C1");

  OBQuery *query = CompileSmilesQuery("C1CC1");
  OBIsomorphismMapper *mapper = OBIsomorphismMapper::GetInstance(query);
  OBIsomorphismMapper::Mappings maps;
  mapper->MapUnique(&mol, maps);

  cout << maps.size() << endl;

  OB_ASSERT( maps.size() == 2 );

  delete query;
  delete mapper;
}
int main()
{
  // Create an OBConversion object.
  OBConversion conv;
  // Set the input format.
  if (!conv.SetInFormat("smi")) {
    // Handle error.
    return 1;
  }

  // Create the OBMol object.
  OBMol mol;

  // Read the smiles string.
  if (conv.ReadString(&mol, "CCCC")) {
    // Handle error.
    return 1;
  }

  // ...Use OBMol object...
}
Beispiel #30
0
bool verifyLSSR(const std::string &filename, const LSSR &ref)
{
  cout << "Verify LSSR: " << filename << endl;
  std::string file = OBTestUtil::GetFilename(filename);
  // read a smiles string
  OBMol mol;
  OBConversion conv;
  OBFormat *format = conv.FormatFromExt(file.c_str());
  OB_REQUIRE( format );
  OB_REQUIRE( conv.SetInFormat(format) );

  std::ifstream ifs;
  ifs.open(file.c_str());
  OB_REQUIRE( ifs );
  OB_REQUIRE( conv.Read(&mol, &ifs) );

  std::vector<int> ringSizeCount(20, 0); 
  std::vector<OBRing*> lssr = mol.GetLSSR();

  for (unsigned int i = 0; i < lssr.size(); ++i) {
    ringSizeCount[lssr[i]->_path.size()]++;
  }

  /*
  cout << "ringSize: ringCount" << endl;
  cout << "3: " << ringSizeCount[3] << endl;
  cout << "4: " << ringSizeCount[4] << endl;
  cout << "5: " << ringSizeCount[5] << endl;
  cout << "6: " << ringSizeCount[6] << endl;
  */

  bool fail = false;
  for (unsigned int i = 0; i < ref.size_count.size(); ++i) {
    const LSSR::Size_Count &size_count = ref.size_count[i];
    OB_ASSERT( ringSizeCount[size_count.ringSize] == size_count.ringCount );
  }

  return true;
}