chemicalchecker.tool.targetmate.run.MultiValidation

class MultiValidation(data, models_path, overwrite, wipe=True, **kwargs)[source]

Bases: MultiSetup

Helper class to create multiple validations.

Initialize multi-validation.

Parameters:

  • data (list) – List of data files.

  • models_path (list) – Parent directory where to store the results.

  • datasets (list or list of lists) – Datasets to be used.

  • overwrite (bool) – Overwrite results. Otherwise, checks if a validation.txt file has been written.

  • wipe (bool) – Initiate wiping of files after TM run (default = True).

  • only_validation (bool) – Keep only validation data when wiping files (default = True).

  • only_train (bool) – Use all data as training data, no test or validation carried out (default = False).

  • **kwargs – Arguments of the Validation class.

Methods

precalc_signatures

run

Create instances of TargetMate
run(TargetMate, use_inchikey, signature_type=None, scramble=False, set_train_idx=None, set_test_idx=None, **kwargs)[source]

Create instances of TargetMate

Parameters:

  • TargetMate (object) – TargetMate instance which specifies the type of model which should be created

  • use_inchikey (bool) – Use inchikeys to create signatures

  • scramble (bool) – Scramble y values when creating/validating models to create a random comparison

  • set_train_idx (list) – Preselected train idxs # TODO: Shouldn’t this be within individual instances of TM rather than the wrapper

  • set_test_idx (list) – Preselected test idxs

  • ** –

  • wa – rgs: