Python cPickle.dumps函数代码示例

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本文整理汇总了Python中rdkit.six.moves.cPickle.dumps函数的典型用法代码示例。如果您正苦于以下问题：Python dumps函数的具体用法？Python dumps怎么用？Python dumps使用的例子？那么恭喜您, 这里精选的函数代码示例或许可以为您提供帮助。

在下文中一共展示了dumps函数的20个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于我们的系统推荐出更棒的Python代码示例。

示例1: testPointPickles

    def testPointPickles(self):
        pt = geom.Point3D(2.0,-3.0,1.0)
        pt2 = cPickle.loads(cPickle.dumps(pt))
        self.assertTrue(feq(pt.x,pt2.x,1e-6))
        self.assertTrue(feq(pt.y,pt2.y,1e-6))
        self.assertTrue(feq(pt.z,pt2.z,1e-6))

        pt = geom.Point2D(2.0,-4.0)
        pt2 = cPickle.loads(cPickle.dumps(pt))
        self.assertTrue(feq(pt.x,pt2.x,1e-6))
        self.assertTrue(feq(pt.y,pt2.y,1e-6))

开发者ID:ASKCOS，项目名称:rdkit，代码行数:11，代码来源:testGeometry.py

示例2: testPkl2

 def testPkl2(self):
     """ further pickle tests """
     smis = self.bigSmiList
     for smi in smis:
         m = Chem.MolFromSmiles(smi)
         newM1 = cPickle.loads(cPickle.dumps(m))
         newM2 = cPickle.loads(cPickle.dumps(newM1))
         oldSmi = Chem.MolToSmiles(newM1)
         newSmi = Chem.MolToSmiles(newM2)
         assert newM1.GetNumAtoms() == m.GetNumAtoms(), "num atoms comparison failed"
         assert newM2.GetNumAtoms() == m.GetNumAtoms(), "num atoms comparison failed"
         assert oldSmi == newSmi, "string compare failed: %s != %s" % (oldSmi, newSmi)

开发者ID:steve-federowicz，项目名称:rdkit，代码行数:12，代码来源:UnitTestChem.py

示例3: test2CatStringPickle

  def test2CatStringPickle(self):
    self._fillCat(self.smiList2)

    # test non-binary pickle:
    cat2 = cPickle.loads(cPickle.dumps(self.fragCat))
    assert cat2.GetNumEntries()==21
    assert cat2.GetFPLength()==21
    self._testBits(cat2)

    # test binary pickle:
    cat2 = cPickle.loads(cPickle.dumps(self.fragCat,1))
    assert cat2.GetNumEntries()==21
    assert cat2.GetFPLength()==21
    self._testBits(cat2)

开发者ID:jmhernandezlobato，项目名称:rdkit，代码行数:14，代码来源:UnitTestCatalog.py

示例4: test3Pickle2

  def test3Pickle2(self):
    """

    """
    l=1<<21
    v1 = ds.IntSparseIntVect(l)
    self.assertRaises(IndexError,lambda:v1[l+1])
    v1[0]=1
    v1[2]=2
    v1[1<<12]=3
    self.assertTrue(v1==v1)

    v2=  cPickle.loads(cPickle.dumps(v1))
    self.assertTrue(v2==v1)
    
    v3=  ds.IntSparseIntVect(v2.ToBinary())
    self.assertTrue(v2==v3)
    self.assertTrue(v1==v3)

    #cPickle.dump(v1,file('isiv.pkl','wb+'))
    with open(
      os.path.join(RDConfig.RDBaseDir, 
                   'Code/DataStructs/Wrap/testData/isiv.pkl'),
      'r'
      ) as tf:
      buf = tf.read().replace('\r\n', '\n').encode('utf-8')
      tf.close()
    with io.BytesIO(buf) as f:
      v3 = cPickle.load(f)
      self.assertTrue(v3==v1)

开发者ID:ASKCOS，项目名称:rdkit，代码行数:30，代码来源:testSparseIntVect.py

示例5: test3Pickle2

  def test3Pickle2(self):
    """

    """
    l=1<<21
    v1 = ds.IntSparseIntVect(l)
    self.assertRaises(IndexError,lambda:v1[l+1])
    v1[0]=1
    v1[2]=2
    v1[1<<12]=3
    self.assertTrue(v1==v1)

    v2=  cPickle.loads(cPickle.dumps(v1))
    self.assertTrue(v2==v1)
    
    v3=  ds.IntSparseIntVect(v2.ToBinary())
    self.assertTrue(v2==v3)
    self.assertTrue(v1==v3)

    #cPickle.dump(v1,file('isiv.pkl','wb+'))
    with open(
      os.path.join(RDConfig.RDBaseDir, 
                   'Code/DataStructs/Wrap/testData/isiv.pkl'),
      'rb'
      ) as f:
      v3 = cPickle.load(f)
      self.assertTrue(v3==v1)

开发者ID:Acpharis，项目名称:rdkit，代码行数:27，代码来源:testSparseIntVect.py

示例6: test4Serialize

 def test4Serialize(self):
   with open(self.smiName, 'r') as smiF:
     smiLines = smiF.readlines()
   fparams = FragmentCatalog.FragCatParams(1, 6, self.fName)
   fcat = FragmentCatalog.FragCatalog(fparams)
   fgen = FragmentCatalog.FragCatGenerator()
   suppl = Chem.SmilesMolSupplier(self.smiName, " ", 0, 1, 0)
   smiles = []
   for mol in suppl:
     nent = fgen.AddFragsFromMol(mol, fcat)
     smiles.append(Chem.MolToSmiles(mol))
   self.assertEqual(fcat.GetNumEntries(), 21)
   self.assertEqual(fcat.GetFPLength(), 21)
   pkl = cPickle.dumps(fcat)
   fcat2 = cPickle.loads(pkl)
   self.assertEqual(fcat2.GetNumEntries(), 21)
   self.assertEqual(fcat2.GetFPLength(), 21)
   fpgen = FragmentCatalog.FragFPGenerator()
   for i in range(len(smiles)):
     smi = smiles[i]
     mol = Chem.MolFromSmiles(smi)
     fp1 = fpgen.GetFPForMol(mol, fcat)
     fp2 = fpgen.GetFPForMol(mol, fcat2)
     self.assertEqual(fp1.GetNumOnBits(), fp2.GetNumOnBits())
     obl1 = fp1.GetOnBits()
     obl2 = fp2.GetOnBits()
     self.assertEqual(tuple(obl1), tuple(obl2))

开发者ID:abradle，项目名称:rdkit，代码行数:27，代码来源:rough_test.py

示例7: testPkl1

 def testPkl1(self):
     " testing single molecule pickle "
     m = Chem.MolFromSmiles("CCOC")
     outS = Chem.MolToSmiles(m)
     m2 = cPickle.loads(cPickle.dumps(m))
     outS2 = Chem.MolToSmiles(m2)
     assert outS == outS2, "bad pickle: %s != %s" % (outS, outS2)

开发者ID:steve-federowicz，项目名称:rdkit，代码行数:7，代码来源:UnitTestChem.py

示例8: testPickle

    def testPickle(self):
      ffeat = ChemicalFeatures.FreeChemicalFeature("HBondDonor", "HBondDonor1", geom.Point3D(1.0, 2.0, 3.0),123)
      pkl = cPickle.dumps(ffeat)
      ffeat2 = cPickle.loads(pkl, encoding='bytes')
      self.assertTrue(ffeat2.GetId()==ffeat.GetId());      
      self.assertTrue(ffeat2.GetFamily()==ffeat.GetFamily())
      self.assertTrue(ffeat2.GetType()==ffeat.GetType())
      self.assertTrue(ptFeq(ffeat2.GetPos(),ffeat.GetPos()))

      # Check that the old pickled versions have not been broken        
      inF = open(os.path.join(RDConfig.RDBaseDir,
                              'Code/ChemicalFeatures/Wrap/testData/feat.pkl'),'rb')
      ffeat2=cPickle.load(inF, encoding='bytes')
      # this version (1.0) does not have an id in the byte stream 
      self.assertTrue(ffeat2.GetFamily()==ffeat.GetFamily())
      self.assertTrue(ffeat2.GetType()==ffeat.GetType())
      self.assertTrue(ptFeq(ffeat2.GetPos(),ffeat.GetPos()))
        
      # Test the new version also has the id and works as expected
      
      # uncomment the following to generate (overrwrite) new version of pickled
      # data file
      #cPickle.dump(ffeat,file(os.path.join(RDConfig.RDBaseDir, 'Code/ChemicalFeatures/Wrap/testData/featv2.pkl'),'wb+'))
      inF = open(os.path.join(RDConfig.RDBaseDir,
                              'Code/ChemicalFeatures/Wrap/testData/featv2.pkl'),'rb')
      ffeat2=cPickle.load(inF, encoding='bytes')
      self.assertTrue(ffeat2.GetId()==ffeat.GetId());
      self.assertTrue(ffeat2.GetFamily()==ffeat.GetFamily())
      self.assertTrue(ffeat2.GetType()==ffeat.GetType())
      self.assertTrue(ptFeq(ffeat2.GetPos(),ffeat.GetPos()))

开发者ID:Acpharis，项目名称:rdkit，代码行数:30，代码来源:testFeatures.py

示例9: _testPkl10

 def _testPkl10(self):
   " testing 5k molecule pickles "
   inLines = open('%s/NCI/first_5K.smi'%(RDConfig.RDDataDir),'r').readlines()
   smis = []
   for line in inLines:
     smis.append(line.split('\t')[0])
   for smi in smis:
     m = Chem.MolFromSmiles(smi)
     newM1 = cPickle.loads(cPickle.dumps(m))
     newSmi1 = Chem.MolToSmiles(newM1)
     newM2 = cPickle.loads(cPickle.dumps(newM1))
     newSmi2 = Chem.MolToSmiles(newM2)
     assert newM1.GetNumAtoms()==m.GetNumAtoms(),'num atoms comparison failed'
     assert newM2.GetNumAtoms()==m.GetNumAtoms(),'num atoms comparison failed'
     assert len(newSmi1)>0,'empty smi1'
     assert len(newSmi2)>0,'empty smi2'
     assert newSmi1==newSmi2,'string compare failed:\n%s\n\t!=\n%s\norig smiles:\n%s'%(newSmi1,newSmi2,smi)

开发者ID:ASKCOS，项目名称:rdkit，代码行数:17，代码来源:UnitTestChem.py

示例10: test6PickleEquals

  def test6PickleEquals(self):
    " testing pickled tree equals "
    self._readyTree()
    pkl = cPickle.dumps(self.baseTree)
    oTree = cPickle.loads(pkl)

    assert oTree == self.baseTree, 'Pickle inequality test failed'

    self.baseTree.PruneChild(self.baseTree.GetChildren()[0])
    assert oTree != self.baseTree, 'Pickle inequality test failed (bad Tree.__cmp__)'

开发者ID:abradle，项目名称:rdkit，代码行数:10，代码来源:UnitTestTree.py

示例11: test2ExplicitPickle

  def test2ExplicitPickle(self):
    nbits = 10000
    bv1 = DataStructs.ExplicitBitVect(nbits)
    for i in range(1000):
      x = random.randrange(0, nbits)
      bv1.SetBit(x)

    pkl = pickle.dumps(bv1, 1)
    bv2 = pickle.loads(pkl)
    for i in range(nbits):
      assert bv1[i] == bv2[i]

开发者ID:abradle，项目名称:rdkit，代码行数:11，代码来源:testBV.py

示例12: test3Pickles

 def test3Pickles(self):
   #outF = file('../testData/rvvs.pkl','wb+')
   with open(os.path.join(RDConfig.RDBaseDir,
                  'Code/DataStructs/Wrap/testData/rvvs.pkl'),
     'rb') as inF:
       v1 = ds.RealValueVect(30)
       for i in range(15):
           v1[2*i] = 1.3
       v2 = cPickle.loads(cPickle.dumps(v1))
       self.assertAlmostEqual(ds.ComputeL1Norm(v1, v2), 0)
       #cPickle.dump(v1,outF)
       v2=cPickle.load(inF, encoding='bytes')
       self.assertAlmostEqual(ds.ComputeL1Norm(v1, v2), 0)
       self.assertAlmostEqual(v1.GetTotalVal(), v2.GetTotalVal())
       self.failUnless(v2.GetTotalVal()!=0)

开发者ID:dfhahn，项目名称:rdkit，代码行数:15，代码来源:testRealValueVect.py

示例13: test4GridPickles

    def test4GridPickles(self):
        grd = geom.UniformGrid3D(10.0, 9.0, 8.0, 0.5)
        self.assertTrue(grd.GetNumX() == 20)
        self.assertTrue(grd.GetNumY() == 18)
        self.assertTrue(grd.GetNumZ() == 16)
        grd.SetSphereOccupancy(geom.Point3D(-2.0, -2.0, 0.0), 1.5, 0.25)
        grd.SetSphereOccupancy(geom.Point3D(-2.0, 2.0, 0.0), 1.5, 0.25)
        grd.SetSphereOccupancy(geom.Point3D(2.0, -2.0, 0.0), 1.5, 0.25)
        grd.SetSphereOccupancy(geom.Point3D(2.0, 2.0, 0.0), 1.5, 0.25)

        self.assertTrue(geom.TanimotoDistance(grd,grd)==0.0)

        grd2 = cPickle.loads(cPickle.dumps(grd))
        self.assertTrue(grd2.GetNumX() == 20)
        self.assertTrue(grd2.GetNumY() == 18)
        self.assertTrue(grd2.GetNumZ() == 16)
        self.assertTrue(geom.TanimotoDistance(grd,grd2)==0.0)

开发者ID:ASKCOS，项目名称:rdkit，代码行数:17，代码来源:testGeometry.py

示例14: test12Pickles

  def test12Pickles(self):
    rxn = rdChemReactions.ReactionFromSmarts('[C:1]1[O:2][N:3]1>>[C:1]1[O:2].[N:3]1')
    pkl = cPickle.dumps(rxn)
    rxn = cPickle.loads(pkl)
    mol = Chem.MolFromSmiles('C1ON1')
    products = rxn.RunReactants([mol])
    self.assertEqual(len(products),1)
    for p in products:
      self.assertEqual(len(p),1)
      self.assertEqual(p[0].GetNumAtoms(),3)
      self.assertEqual(p[0].GetNumBonds(),2)

    rxn = rdChemReactions.ChemicalReaction(rxn.ToBinary())
    products = rxn.RunReactants([mol])
    self.assertEqual(len(products),1)
    for p in products:
      self.assertEqual(len(p),1)
      self.assertEqual(p[0].GetNumAtoms(),3)
      self.assertEqual(p[0].GetNumBonds(),2)

开发者ID:baoilleach，项目名称:rdkit，代码行数:19，代码来源:testReactionWrapper.py

示例15: test1

  def test1(self):
    cat = MolCatalog.CreateMolCatalog()
    es = []
    for smi in ('C1CCC1OC', 'C1CCC1', 'C'):
      m = Chem.MolFromSmiles(smi)
      entry = MolCatalog.MolCatalogEntry()
      entry.SetMol(m)
      self.assertTrue(entry.GetMol())
      eSmi = Chem.MolToSmiles(entry.GetMol())
      self.assertTrue(eSmi == Chem.MolToSmiles(m))
      entry.SetDescription(smi)
      self.assertTrue(entry.GetDescription() == smi)
      es.append(entry)

    v = cat.AddEntry(es[0])
    self.assertTrue(v == 0)
    self.assertTrue(cat.GetNumEntries() == 1)

    v = cat.AddEntry(es[1])
    self.assertTrue(v == 1)
    self.assertTrue(cat.GetNumEntries() == 2)

    v = cat.AddEntry(es[2])
    self.assertTrue(v == 2)
    self.assertTrue(cat.GetNumEntries() == 3)

    cat.AddEdge(0, 1)
    cat.AddEdge(0, 2)
    cat.AddEdge(1, 2)

    d = cPickle.dumps(cat)
    es = None
    entry = None
    cat = None

    cat = cPickle.loads(d)
    self.assertTrue(cat.GetNumEntries() == 3)
    cat = None

开发者ID:abradle，项目名称:rdkit，代码行数:38，代码来源:rough_test.py

示例16: test1cPointND

    def test1cPointND(self):
        dim=4
        pt = geom.PointND(4);
        for i in range(dim):
            self.assertTrue(feq(pt[i], 0.0))
        
        pt[0]=3
        pt[3]=4
        self.assertTrue(feq(pt[0], 3.0))
        self.assertTrue(feq(pt[3], 4.0))
        self.assertTrue(feq(pt[-4], 3.0))
        self.assertTrue(feq(pt[-1], 4.0))
        lst = list(pt)
        self.assertTrue(feq(lst[0], 3.0))
        self.assertTrue(feq(lst[3], 4.0))


        pt2 = geom.PointND(4)
        pt2[0]=1.
        pt2[2]=1.

        pt3 = pt+pt2
        self.assertTrue(feq(pt3[0], 4.0))
        self.assertTrue(feq(pt3[2], 1.0))
        self.assertTrue(feq(pt3[3], 4.0))
        
        pt += pt2
        self.assertTrue(feq(pt[0], 4.0))
        self.assertTrue(feq(pt[2], 1.0))
        self.assertTrue(feq(pt[3], 4.0))

        pt3 = pt-pt2
        self.assertTrue(feq(pt3[0], 3.0))
        self.assertTrue(feq(pt3[2], 0.0))
        self.assertTrue(feq(pt3[3], 4.0))
        
        pt -= pt2
        self.assertTrue(feq(pt[0], 3.0))
        self.assertTrue(feq(pt[2], 0.0))
        self.assertTrue(feq(pt[3], 4.0))

        pt *= 2.0
        self.assertTrue(feq(pt[0], 6.0))
        self.assertTrue(feq(pt[1], 0.0))
        self.assertTrue(feq(pt[2], 0.0))
        self.assertTrue(feq(pt[3], 8.0))

        
        pt /= 2
        self.assertTrue(feq(pt[0], 3.0))
        self.assertTrue(feq(pt[1], 0.0))
        self.assertTrue(feq(pt[2], 0.0))
        self.assertTrue(feq(pt[3], 4.0))

        self.assertTrue(feq(pt.Length(), 5.0))
        self.assertTrue(feq(pt.LengthSq(), 25.0))
        pt.Normalize()
        self.assertTrue(feq(pt.Length(), 1.0))

        pkl = cPickle.dumps(pt)
        pt2 = cPickle.loads(pkl)
        self.assertTrue(len(pt)==len(pt2))
        for i in range(len(pt)):
            self.assertTrue(feq(pt2[i],pt[i]))

开发者ID:ASKCOS，项目名称:rdkit，代码行数:64，代码来源:testGeometry.py

示例17: range

       if nWeights==1:
         outName = _runDetails.outName
         composites[0].Pickle(outName)
       else:
         for i in range(nWeights):
           weight = int(100*_runDetails.balWeight[i])
           model = composites[i]
           outName = '%s.%d.pkl'%(_runDetails.outName.split('.pkl')[0],weight)
           model.Pickle(outName)
     if _runDetails.persistTblName and _runDetails.dbName:
       message('Updating results table %s:%s'%(_runDetails.dbName,_runDetails.persistTblName))
       if(len(_runDetails.balWeight))>1:
         message('WARNING: updating results table with models having different weights')
       # save the composite
       for i in range(len(composites)):
         _runDetails.model = cPickle.dumps(composites[i])
         _runDetails.Store(db=_runDetails.dbName,table=_runDetails.persistTblName)
 elif nModels==1:
   composite = GrowIt(_runDetails,initModels[0],setDescNames=1)
   if _runDetails.balTable and _runDetails.balCnt:
     composites = BalanceComposite(_runDetails,composite)
   else:
     composites=[composite]
   for mdl in composites:
     mdl.ClearModelExamples()
   if _runDetails.outName:
     nWeights = len(_runDetails.balWeight)
     if nWeights==1:
       outName = _runDetails.outName
       composites[0].Pickle(outName)
     else:

开发者ID:ASKCOS，项目名称:rdkit，代码行数:31，代码来源:GrowComposite.py

示例18: test3Pickles

  def test3Pickles(self):
    #outF = file('dvvs.pkl','wb+')
    with open(
      os.path.join(RDConfig.RDBaseDir,
                   'Code/DataStructs/Wrap/testData/dvvs.pkl'),
      'r'
      ) as inTF:
      buf = inTF.read().replace('\r\n', '\n').encode('utf-8')
      inTF.close()
    with io.BytesIO(buf) as inF:
      v1 = ds.DiscreteValueVect(ds.DiscreteValueType.ONEBITVALUE, 30)
      for i in range(15):
        v1[2*i] = 1
      v2 = pickle.loads(pickle.dumps(v1))
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      #cPickle.dump(v1,outF)
      v2=pickle.load(inF, encoding='bytes')
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      self.assertTrue(v1.GetTotalVal()==v2.GetTotalVal())
      self.assertTrue(v2.GetTotalVal()!=0)

      v1 = ds.DiscreteValueVect(ds.DiscreteValueType.TWOBITVALUE, 30)
      for i in range(30):
        v1[i] = i%4
      v2 = pickle.loads(pickle.dumps(v1))
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      #pickle.dump(v1,outF)
      v2=pickle.load(inF, encoding='bytes')
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      self.assertTrue(v1.GetTotalVal()==v2.GetTotalVal())
      self.assertTrue(v2.GetTotalVal()!=0)
      
      v1 = ds.DiscreteValueVect(ds.DiscreteValueType.FOURBITVALUE, 16)
      for i in range(16):
        v1[i] = i%16
      v2 = pickle.loads(pickle.dumps(v1))
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      #pickle.dump(v1,outF)
      v2=pickle.load(inF, encoding='bytes')
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      self.assertTrue(v1.GetTotalVal()==v2.GetTotalVal())
      self.assertTrue(v2.GetTotalVal()!=0)

      v1 = ds.DiscreteValueVect(ds.DiscreteValueType.EIGHTBITVALUE, 5)
      v1[0] = 34
      v1[1] = 167
      v1[2] = 3
      v1[3] = 56
      v1[4] = 128
      v2 = pickle.loads(pickle.dumps(v1))
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      #pickle.dump(v1,outF)
      v2=pickle.load(inF, encoding='bytes')
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      self.assertTrue(v1.GetTotalVal()==v2.GetTotalVal())
      self.assertTrue(v2.GetTotalVal()!=0)

      v1 = ds.DiscreteValueVect(ds.DiscreteValueType.SIXTEENBITVALUE, 3)
      v1[0] = 2345
      v1[1] = 64578
      v1[2] = 34
      v2 = pickle.loads(pickle.dumps(v1))
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      #pickle.dump(v1,outF)
      v2=pickle.load(inF, encoding='bytes')
      self.assertTrue(ds.ComputeL1Norm(v1, v2) == 0)
      self.assertTrue(v1.GetTotalVal()==v2.GetTotalVal())
      self.assertTrue(v2.GetTotalVal()!=0)

开发者ID:ASKCOS，项目名称:rdkit，代码行数:68，代码来源:testDiscreteValueVect.py

示例19: RunOnData


#.........这里部分代码省略.........
    # #                    dataType=details.svmDataType,
    # #                    holdOutFrac=details.internalHoldoutFrac,
    # #                    replacementSelection=details.replacementSelection,
    # #                    silent=not _verbose)

  else:
    from rdkit.ML.Neural import CrossValidate
    driver = CrossValidate.CrossValidationDriver
    composite.Grow(trainExamples, attrs, [0] + nPossibleVals, nTries=details.nModels,
                   buildDriver=driver, needsQuantization=0)

  composite.AverageErrors()
  composite.SortModels()
  modelList, counts, avgErrs = composite.GetAllData()
  counts = numpy.array(counts)
  avgErrs = numpy.array(avgErrs)
  composite._varNames = data.GetVarNames()

  for i in range(len(modelList)):
    modelList[i].NameModel(composite._varNames)

  # do final statistics
  weightedErrs = counts * avgErrs
  averageErr = sum(weightedErrs) / sum(counts)
  devs = (avgErrs - averageErr)
  devs = devs * counts
  devs = numpy.sqrt(devs * devs)
  avgDev = sum(devs) / sum(counts)
  message('# Overall Average Error: %%% 5.2f, Average Deviation: %%% 6.2f' %
          (100. * averageErr, 100. * avgDev))

  if details.bayesModel:
    composite.Train(trainExamples, verbose=0)

  # blow out the saved examples and then save the composite:
  composite.ClearModelExamples()
  if saveIt:
    composite.Pickle(details.outName)
  details.model = DbModule.binaryHolder(cPickle.dumps(composite))

  badExamples = []
  if not details.detailedRes and (not hasattr(details, 'noScreen') or not details.noScreen):
    if details.splitRun:
      message('Testing all hold-out examples')
      wrong = testall(composite, testExamples, badExamples)
      message('%d examples (%% %5.2f) were misclassified' % (len(wrong), 100. * float(len(wrong)) /
                                                             float(len(testExamples))))
      _runDetails.holdout_error = float(len(wrong)) / len(testExamples)
    else:
      message('Testing all examples')
      wrong = testall(composite, namedExamples, badExamples)
      message('%d examples (%% %5.2f) were misclassified' % (len(wrong), 100. * float(len(wrong)) /
                                                             float(len(namedExamples))))
      _runDetails.overall_error = float(len(wrong)) / len(namedExamples)

  if details.detailedRes:
    message('\nEntire data set:')
    resTup = ScreenComposite.ShowVoteResults(
      range(data.GetNPts()), data, composite, nPossibleVals[-1], details.threshold)
    nGood, nBad, nSkip, avgGood, avgBad, avgSkip, voteTab = resTup
    nPts = len(namedExamples)
    nClass = nGood + nBad
    _runDetails.overall_error = float(nBad) / nClass
    _runDetails.overall_correct_conf = avgGood
    _runDetails.overall_incorrect_conf = avgBad
    _runDetails.overall_result_matrix = repr(voteTab)
    nRej = nClass - nPts
    if nRej > 0:
      _runDetails.overall_fraction_dropped = float(nRej) / nPts

    if details.splitRun:
      message('\nHold-out data:')
      resTup = ScreenComposite.ShowVoteResults(
        range(len(testExamples)), testExamples, composite, nPossibleVals[-1], details.threshold)
      nGood, nBad, nSkip, avgGood, avgBad, avgSkip, voteTab = resTup
      nPts = len(testExamples)
      nClass = nGood + nBad
      _runDetails.holdout_error = float(nBad) / nClass
      _runDetails.holdout_correct_conf = avgGood
      _runDetails.holdout_incorrect_conf = avgBad
      _runDetails.holdout_result_matrix = repr(voteTab)
      nRej = nClass - nPts
      if nRej > 0:
        _runDetails.holdout_fraction_dropped = float(nRej) / nPts

  if details.persistTblName and details.dbName:
    message('Updating results table %s:%s' % (details.dbName, details.persistTblName))
    details.Store(db=details.dbName, table=details.persistTblName)

  if details.badName != '':
    badFile = open(details.badName, 'w+')
    for i in range(len(badExamples)):
      ex = badExamples[i]
      vote = wrong[i]
      outStr = '%s\t%s\n' % (ex, vote)
      badFile.write(outStr)
    badFile.close()

  composite.ClearModelExamples()
  return composite

开发者ID:connorcoley，项目名称:rdkit，代码行数:101，代码来源:BuildComposite.py

示例20: DbConnect

from __future__ import print_function
from rdkit import RDConfig
from rdkit.Dbase import DbModule
from rdkit.Dbase.DbConnection import DbConnect
from rdkit.six.moves import cPickle
from rdkit import Chem

if RDConfig.usePgSQL:
  dbName = "::RDTests"
else:
  dbName = "data.sqlt"

molTblName = 'simple_mols1'
fpTblName = 'simple_mols1_fp'
conn = DbConnect(dbName, molTblName)
conn.AddTable(fpTblName, 'id varchar(10),autofragmentfp %s' % DbModule.binaryTypeName)
d = conn.GetData()
for smi, id in d:
  print(repr(id), repr(smi))
  mol = Chem.MolFromSmiles(smi)
  fp = Chem.RDKFingerprint(mol)
  pkl = cPickle.dumps(fp)
  conn.InsertData(fpTblName, (id, DbModule.binaryHolder(pkl)))
conn.Commit()

开发者ID:abradle，项目名称:rdkit，代码行数:24，代码来源:genfps.py

注：本文中的rdkit.six.moves.cPickle.dumps函数示例由纯净天空整理自Github/MSDocs等源码及文档管理平台，相关代码片段筛选自各路编程大神贡献的开源项目，源码版权归原作者所有，传播和使用请参考对应项目的License；未经允许，请勿转载。

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Python cPickle.dumps函数代码示例

示例1: testPointPickles

示例2: testPkl2

示例3: test2CatStringPickle

示例4: test3Pickle2

示例5: test3Pickle2

示例6: test4Serialize

示例7: testPkl1

示例8: testPickle

示例9: _testPkl10

示例10: test6PickleEquals

示例11: test2ExplicitPickle

示例12: test3Pickles

示例13: test4GridPickles

示例14: test12Pickles

示例15: test1

示例16: test1cPointND

示例17: range

示例18: test3Pickles

示例19: RunOnData

示例20: DbConnect

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