rdkit.ML.ModelPackage.Packager module

exception rdkit.ML.ModelPackage.Packager.ClassificationError

Bases: Exception

used to signal problems generating predictions

exception rdkit.ML.ModelPackage.Packager.DescriptorCalculationError

Bases: Exception

used to signal problems generating descriptor values

class rdkit.ML.ModelPackage.Packager.ModelPackage(descCalc=None, model=None, dataSet=None, notes='')

Bases: object

a container class to package a composite model with a descriptor calculator so that objects needing predictions (compounds, molecules, etc.) can be passed directly in without worrying about generating descriptors

AddSupplementalData(data)

Classify(obj, label='', threshold=0)

GetCalculator()

GetDataset()

GetModel()

GetNotes()

GetSupplementalData()

Init()

SetCalculator(calc)

SetDataset(data)

SetModel(model)

SetNotes(notes)

SetSupplementalData(suppD)