chemicalchecker.tool.targetmate.utils.splitters.OutOfUniverseStratified

class OutOfUniverseStratified(cc=None, datasets=['A1.001'], cctype='sign1', inchikeys_universe=None, **kwargs)[source]

Bases: Splitter

In a stratified skaffold split, only molecules that are not present in the universe are accepted at testing time

Initialize.

Parameters:

  • cc (ChemicalChecker) – ChemicalChecker instance.

  • datasets_universe (list) – Datasets to consider as the universe.

  • cctype (str) – Signature type corresponding to the datasets.

  • inchikeys_universe (list) – List of inchikeys to be considered as the universe. If not None, overwrites datasets (default=None).

Methods

calc_sizes

one_split

split