rdkit.ML package¶
Subpackages¶
- rdkit.ML.Cluster package
- Submodules
- rdkit.ML.Cluster.Butina module
- rdkit.ML.Cluster.ClusterUtils module
- rdkit.ML.Cluster.ClusterVis module
- rdkit.ML.Cluster.Clusters module
Cluster
Cluster.AddChild()
Cluster.AddChildren()
Cluster.Compare()
Cluster.FindSubtree()
Cluster.GetChildren()
Cluster.GetData()
Cluster.GetIndex()
Cluster.GetMetric()
Cluster.GetName()
Cluster.GetPoints()
Cluster.GetPointsPositions()
Cluster.GetPosition()
Cluster.IsTerminal()
Cluster.Print()
Cluster.RemoveChild()
Cluster.SetData()
Cluster.SetIndex()
Cluster.SetMetric()
Cluster.SetName()
Cluster.SetPosition()
cmp()
- rdkit.ML.Cluster.Murtagh module
- rdkit.ML.Cluster.Resemblance module
- rdkit.ML.Cluster.Standardize module
- rdkit.ML.Cluster.Clustering module
- Module contents
- Submodules
- rdkit.ML.Composite package
- rdkit.ML.Data package
- Submodules
- rdkit.ML.Data.DataUtils module
- rdkit.ML.Data.FindQuantBounds module
- rdkit.ML.Data.MLData module
MLDataSet
MLDataSet.AddPoint()
MLDataSet.AddPoints()
MLDataSet.GetAllData()
MLDataSet.GetInputData()
MLDataSet.GetNPossibleVals()
MLDataSet.GetNPts()
MLDataSet.GetNResults()
MLDataSet.GetNVars()
MLDataSet.GetNamedData()
MLDataSet.GetPtNames()
MLDataSet.GetQuantBounds()
MLDataSet.GetResults()
MLDataSet.GetVarNames()
MLQuantDataSet
- rdkit.ML.Data.Quantize module
- rdkit.ML.Data.cQuantize module
- rdkit.ML.Data.SplitData module
- rdkit.ML.Data.Stats module
- rdkit.ML.Data.Transforms module
- Module contents
- Submodules
- rdkit.ML.DecTree package
- Submodules
- rdkit.ML.DecTree.BuildQuantTree module
- rdkit.ML.DecTree.BuildSigTree module
- rdkit.ML.DecTree.CrossValidate module
- rdkit.ML.DecTree.DecTree module
- rdkit.ML.DecTree.Forest module
- rdkit.ML.DecTree.ID3 module
- rdkit.ML.DecTree.PruneTree module
- rdkit.ML.DecTree.QuantTree module
- rdkit.ML.DecTree.SigTree module
- rdkit.ML.DecTree.Tree module
- rdkit.ML.DecTree.TreeUtils module
- rdkit.ML.DecTree.TreeVis module
- Module contents
- Submodules
- rdkit.ML.Descriptors package
- Submodules
- rdkit.ML.Descriptors.CompoundDescriptors module
CompoundDescriptorCalculator
CompoundDescriptorCalculator.BuildAtomDict()
CompoundDescriptorCalculator.CalcCompoundDescriptorsForComposition()
CompoundDescriptorCalculator.CalcDescriptors()
CompoundDescriptorCalculator.CalcDescriptorsForComposition()
CompoundDescriptorCalculator.CalcSimpleDescriptorsForComposition()
CompoundDescriptorCalculator.DEV()
CompoundDescriptorCalculator.GetDescriptorNames()
CompoundDescriptorCalculator.MAX()
CompoundDescriptorCalculator.MEAN()
CompoundDescriptorCalculator.MIN()
CompoundDescriptorCalculator.ProcessCompoundList()
CompoundDescriptorCalculator.ProcessSimpleList()
CompoundDescriptorCalculator.SUM()
GetAllDescriptorNames()
- rdkit.ML.Descriptors.Descriptors module
- rdkit.ML.Descriptors.MoleculeDescriptors module
MolecularDescriptorCalculator
MolecularDescriptorCalculator.CalcDescriptors()
MolecularDescriptorCalculator.GetDescriptorFuncs()
MolecularDescriptorCalculator.GetDescriptorNames()
MolecularDescriptorCalculator.GetDescriptorSummaries()
MolecularDescriptorCalculator.GetDescriptorVersions()
MolecularDescriptorCalculator.SaveState()
- rdkit.ML.Descriptors.Parser module
- rdkit.ML.Descriptors.CompoundDescriptors module
- Module contents
- Submodules
- rdkit.ML.InfoTheory package
- rdkit.ML.KNN package
- rdkit.ML.MLUtils package
- rdkit.ML.ModelPackage package
- rdkit.ML.NaiveBayes package
- rdkit.ML.Neural package
- rdkit.ML.SLT package
- rdkit.ML.Scoring package
Submodules¶
Module contents¶
module containing machine learning code