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[ Module Hierarchy | Class Hierarchy ]

# Class Hierarchy

- unreachable
- rdkit.Chem.Draw.canvasbase.CanvasBase: Base class for specialized canvas backends
- rdkit.ML.CompositeRun.CompositeRun: class to store parameters for and results from Composite building
- rdkit.ML.Descriptors.Descriptors.DescriptorCalculator: abstract base class for descriptor calculators
- rdkit.Chem.Pharm3D.Pharmacophore.ExplicitPharmacophore: this is a pharmacophore with explicit point locations and radii...
- rdkit.Chem.ChemicalFeatures.FreeChemicalFeature
- rdkit.Chem.MolDb.FingerprintUtils.LayeredOptions
- rdkit.DataStructs.LazySignature.LazySig
- rdkit.Chem.Mol
- rdkit.ML.NaiveBayes.ClassificationModel.NaiveBayesClassifier: _NaiveBayesClassifier_s can save the following pieces of internal state, accessible via standard setter/getter functions:
- rdkit.ML.Neural.NetNode.NetNode: a node in a neural network
- rdkit.ML.Neural.Network.Network: a neural network
- rdkit.Chem.Pharm3D.Pharmacophore.Pharmacophore
- rdkit.ML.files.ReFile: convenience class for dealing with files with comments
- rdkit.Chem.SDMolSupplier
- unittest.TestCase
- unittest.TestCase
- rdkit.ML.DecTree.Tree.TreeNode: This is your bog standard Tree class.
- rdkit.VLib.NodeLib.DbPickleSupplier._lazyDataSeq: These classes are used to speed up (a lot) the process of pulling pickled objects from PostgreSQL databases.
- object: The most base type
  - rdkit.ML.Neural.ActFuncs.ActFunc: "virtual base class" for activation functions
  - exceptions.BaseException: Common base class for all exceptions
    - exceptions.Exception: Common base class for all non-exit exceptions.
      - rdkit.Chem.MolKey.MolKey.BadMoleculeException
      - rdkit.ML.ModelPackage.Packager.ClassificationError: used to signal problems generating predictions
      - rdkit.ML.ModelPackage.Packager.DescriptorCalculationError: used to signal problems generating descriptor values
      - rdkit.Chem.Pharm2D.Matcher.MatchError
      - rdkit.Chem.MolKey.MolKey.MolIdentifierException
      - exceptions.StandardError: Base class for all standard Python exceptions that do not represent interpreter exiting.
        - exceptions.RuntimeError: Unspecified run-time error.
          - rdkit.Dbase.DbConnection.DbError
        - exceptions.ValueError: Inappropriate argument value (of correct type).
          - rdkit.Chem.FeatMaps.FeatMapParser.FeatMapParseError
          - rdkit.Chem.FunctionalGroups.FuncGroupFileParseError
  - rdkit.ML.InfoTheory.BitClusterer.BitClusterer: Class to cluster a set of bits based on their correllation
  - rdkit.DataStructs.BitEnsemble.BitEnsemble: used to store a collection of bits and score BitVects (or signatures) against them.
  - rdkit.Chem.FragmentCatalog.BitGainsInfo
  - rdkit.Dbase.DbReport.CDXImageTransformer
  - rdkit.Dbase.DbReport.CactvsImageTransformer
  - rdkit.Chem.fmcs.fmcs.CangenNode
  - rdkit.ML.Cluster.Clusters.Cluster: a class for storing clusters/data
  - rdkit.ML.Cluster.ClusterVis.ClusterRenderer
  - rdkit.ML.Composite.Composite.Composite: a composite model
  - rdkit.Dbase.DbConnection.DbConnect: This class is intended to abstract away many of the details of interacting with databases.
  - rdkit.Dbase.DbResultSet.DbResultBase
  - rdkit.Chem.fmcs.fmcs.Default
  - rdkit.Chem.FeatMaps.FeatMapUtils.DirMergeMode
  - rdkit.Chem.DSViewer.Displayable
  - rdkit.Chem.Draw.MolDrawing.DrawingOptions
  - rdkit.Chem.Pharm3D.ExcludedVolume.ExcludedVolume
  - rdkit.Chem.FunctionalGroups.FGHierarchyNode
  - rdkit.Chem.FeatMaps.FeatMaps.FeatDirScoreMode
  - rdkit.Chem.FeatMaps.FeatMaps.FeatMap
  - rdkit.Chem.FeatMaps.FeatMaps.FeatMapParams: one of these should be instantiated for each...
  - rdkit.Chem.FeatMaps.FeatMapParser.FeatMapParser
  - rdkit.Chem.FeatMaps.FeatMaps.FeatMapScoreMode
  - rdkit.Chem.FeatMaps.FeatMaps.FeatMapParams.FeatProfile: scoring profile of the feature
  - rdkit.Chem.Fingerprints.FingerprintMols.FingerprinterDetails: class for storing the details of a fingerprinting run,...
  - rdkit.Chem.Draw.MolDrawing.Font
  - rdkit.ML.DecTree.Forest.Forest: a forest of unique decision trees.
  - rdkit.Chem.FragmentMatcher.FragmentMatcher
  - rdkit.Chem.fmcs.fmcs.FragmentedTypedMolecule
  - rdkit.Chem.Pharm2D.LazyGenerator.Generator: Important attributes:
  - rdkit.SimDivFilters.SimilarityPickers.GenericPicker
  - rdkit.Chem.MolKey.InchiInfo.InchiInfo
  - rdkit.ML.KNN.KNNModel.KNNModel: This is a base class used by KNNClassificationModel and KNNRegressionModel to represent a k-nearest neighbor predictor.
  - rdkit.Chem.MCS.MCSResult
  - rdkit.Chem.fmcs.fmcs.MCSResult
  - rdkit.ML.Data.MLData.MLDataSet: A data set for holding general data (floats, ints, and strings)
  - rdkit.Chem.FeatMaps.FeatMapUtils.MergeMethod
  - rdkit.Chem.FeatMaps.FeatMapUtils.MergeMetric
  - rdkit.ML.ModelPackage.Packager.ModelPackage: a container class to package a composite model with a descriptor...
  - rdkit.Chem.Draw.MolDrawing.MolDrawing
  - rdkit.Chem.Suppliers.MolSupplier.MolSupplier: we must, at minimum, support forward iteration
  - rdkit.Chem.DSViewer.MolViewer
  - rdkit.Chem.PyMol.MolViewer
  - rdkit.Dbase.DbReport.RDImageTransformer
  - rdkit.Chem.Recap.RecapHierarchyNode: This class is used to hold the Recap hiearchy...
  - rdkit.Dbase.DbReport.ReportLabImageTransformer
  - rdkit.Chem.BuildFragmentCatalog.RunDetails
  - rdkit.Chem.SaltRemover.SaltRemover
  - rdkit.Chem.Subshape.SubshapeObjects.ShapeWithSkeleton
  - rdkit.Chem.Pharm2D.SigFactory.SigFactory: SigFactory's are used by creating one, setting the relevant parameters, then calling the GetSignature() method each time a signature is required.
  - rdkit.Chem.Fingerprints.SimilarityScreener.SimilarityScreener: base class
  - rdkit.Chem.Subshape.SubshapeObjects.SkeletonPoint
  - rdkit.Chem.Subshape.SubshapeAligner.SubshapeAligner
  - rdkit.Chem.Subshape.SubshapeAligner.SubshapeAlignment
  - rdkit.Chem.Subshape.SubshapeBuilder.SubshapeBuilder
  - rdkit.Chem.Subshape.SubshapeBuilder.SubshapeCombineOperations
  - rdkit.Chem.Subshape.SubshapeAligner.SubshapeDistanceMetric
  - rdkit.Chem.Subshape.SubshapeObjects.SubshapeShape
  - rdkit.Chem.fmcs.fmcs.Timer
  - rdkit.DataStructs.TopNContainer.TopNContainer: maintains a sorted list of a particular number of data elements.
  - rdkit.ML.Neural.Trainers.Trainer: "virtual base class" for network trainers
  - rdkit.Chem.fmcs.fmcs.TypedFragment
  - rdkit.Chem.fmcs.fmcs.TypedMolecule
  - rdkit.VLib.Node.VLibNode: base class for all virtual library nodes,...
  - rdkit.DataStructs.VectCollection.VectCollection: >>> vc = VectCollection() >>> bv1 = DataStructs.ExplicitBitVect(10) >>> bv1.SetBitsFromList((1,3,5)) >>> vc.AddVect(1,bv1) >>> bv1 = DataStructs.ExplicitBitVect(10) >>> bv1.SetBitsFromList((6,8)) >>> vc.AddVect(2,bv1) >>> len(vc) 10 >>> vc.GetNumBits() 10 >>> vc[0] 0 >>> vc[1] 1 >>> vc[9] 0 >>> vc[6] 1 >>> vc.GetBit(6) 1 >>> list(vc.GetOnBits()) [1, 3, 5, 6, 8]
  - rdkit.Chem.fmcs.fmcs.VerboseCachingTargetsMatcher
  - rdkit.Chem.fmcs.fmcs.VerboseHeapOps
  - rdkit.ML.Cluster.ClusterVis.VisOpts: stores visualization options for cluster viewing
  - rdkit.DataStructs.HierarchyVis.VisOpts
  - rdkit.ML.DecTree.TreeVis.VisOpts
  - rdkit.Chem.fmcs.fmcs._SingleBest
  - buffer: buffer(object [, offset[, size]])
  - dict: dict() -> new empty dictionary dict(mapping) -> new dictionary initialized from a mapping object's (key, value) pairs dict(iterable) -> new dictionary initialized as if via: d = {} for k, v in iterable: d[k] = v dict(**kwargs) -> new dictionary initialized with the name=value pairs in the keyword argument list.
  - rdkit.Chem.fmcs.fmcs.starting_from