rdkit.ML.ModelPackage.PackageUtils module

rdkit.ML.ModelPackage.PackageUtils.PackageToXml(pkg, summary='N/A', trainingDataId='N/A', dataPerformance=[], recommendedThreshold=None, classDescriptions=None, modelType=None, modelOrganism=None)

generates XML for a package that follows the RD_Model.dtd

If provided, dataPerformance should be a sequence of 2-tuples:

( note, performance )

where performance is of the form:

( accuracy, avgCorrectConf, avgIncorrectConf, confusionMatrix, thresh, avgSkipConf, nSkipped ) the last four elements are optional