test.functional package

Submodules

test.functional.test_astartes module

class test.functional.test_astartes.Test_astartes(methodName='runTest')

Bases: TestCase

Test the various functionalities of astartes.

classmethod setUpClass()

Convenience attributes for later tests.

test_close_mispelling_sampler()

Astartes should be helpful in the event of a typo.

test_extrapolative_shuffling()

extrapolative samplers should split data differently with different random_state

test_inconsistent_input_lengths()

Different length X, y, and labels should raise an exception at start.

test_insufficient_dataset_test()

If the user requests a split that would result in rounding down the size of the test set to zero, a helpful exception should be raised.

test_insufficient_dataset_train()

If the user requests a split that would result in rounding down the size of the test set to zero, a helpful exception should be raised.

test_insufficient_dataset_val()

If the user requests a split that would result in rounding down the size of the test set to zero, a helpful exception should be raised.

test_not_implemented_sampler()

Astartes should suggest checking the docstring.

test_return_indices()

Test the ability to return the indices and the values.

test_return_indices_with_validation()

Test the ability to return indices in train_val_test_split

test_split_validation()

Tests of the input split validation.

test_train_test_split()

Funational test of train_test_split with imperfect splitting.

test_train_val_test_split()

Split data into training, validation, and test sets.

test_train_val_test_split_extrpolation_shuffling()

Split data into training, validation, and test sets with shuffling.

test.functional.test_molecules module

class test.functional.test_molecules.Test_molecules(methodName='runTest')

Bases: TestCase

Test the various functionalities of molecules.

Note: daylight_fingerprint is not compatible – inhomogenous arrays (variable length descriptor)

classmethod setUpClass()

Convenience attributes for later tests.

test_fingerprints()

Test using different fingerprints with the molecular featurization.

test_fprint_hopts()

Test specifying hyperparameters for the molecular featurization step.

test_maximum_call()

Specify ALL the optional hyperparameters!

test_molecules()

Try train_test_split molecules with every interpolative sampler.

test_molecules_with_rdkit()

Try train_test_split molecules, every sampler, passing rdkit objects.

test_molecules_with_troublesome_smiles()

Helpful errors when rdkit graphs can’t be featurized.

test_sampler_hopts()

Test ability to pass through sampler hopts with molecules interface, expecting no warnings.

test_validation_split_molecules()

Try train_val_test_split_molecule with every extrapolative sampler.

Module contents