chemicalchecker.tool.targetmate.utils.splitters

Functions

GetSplitter	Select the splitter, depending on the characteristics of the problem
generate_scaffolds

Classes

DeepchemScaffoldSplit	Analogous to DeepChem implementation.
OutOfUniverseStratified	In a stratified skaffold split, only molecules that are not present in the universe are accepted at testing time
ShuffleScaffoldSplit	Random sampling based on scaffolds.
Splitter
StandardStratifiedShuffleSplit	A wrapper for the sklearn stratified shuffle split
StratifiedShuffleScaffoldSplit	Stratified shuffle split based on scaffolds.
ToppedSampler	Sample so that coverage is maximized.