chemicalchecker.tool.targetmate.utils.splitters.StratifiedShuffleScaffoldSplit

class StratifiedShuffleScaffoldSplit(trials=3, **kwargs)

Bases: Splitter

Stratified shuffle split based on scaffolds. It tries to preserve the proportion of samples in the train and test sets. The current algorithm is very rough…

Methods

calc_sizes
one_split
split