test.unit.samplers.extrapolative package

Submodules

test.unit.samplers.extrapolative.test_DBSCAN module

class test.unit.samplers.extrapolative.test_DBSCAN.Test_DBSCAN(methodName='runTest')

Bases: TestCase

Test the various functionalities of dbscan.

classmethod setUpClass()

Convenience attributes for later tests.

test_dbscan()

Directly instantiate and test DBSCAN.

test_dbscan_sampling()

Use dbscan in the train_test_split and verify results.

test.unit.samplers.extrapolative.test_Scaffold module

class test.unit.samplers.extrapolative.test_Scaffold.Test_scaffold(methodName='runTest')

Bases: TestCase

Test the various functionalities of Scaffold.

classmethod setUpClass()

Convenience attributes for later tests.

test_include_chirality()

Include chirality in scaffold calculation

test_incorrect_input()

Calling with something other than SMILES should raise TypeError

test_mol_from_inchi()

Ability to load data from InChi inputs

test_no_scaffold_found_warning()

Molecules that cannot be scaffolded should raise a warning

test_remove_atom_map()

Scaffolds should not include atom map numbers

test_scaffold()

Directly instantiate and test Scaffold.

test_scaffold_sampling()

Use Scaffold in the train_test_split and verify results.

test.unit.samplers.extrapolative.test_kmeans module

class test.unit.samplers.extrapolative.test_kmeans.Test_kmeans(methodName='runTest')

Bases: TestCase

Test the various functionalities of kmeans.

classmethod setUpClass()

Convenience attributes for later tests.

test_kmeans()

Directly instantiate and test KMeans.

test_kmeans_sampling_v12()

Use kmeans in the train_test_split and verify results.

test_kmeans_sampling_v13()

Use kmeans in the train_test_split and verify results.

test.unit.samplers.extrapolative.test_molecular_weight module

class test.unit.samplers.extrapolative.test_molecular_weight.Test_MolecularWeight(methodName='runTest')

Bases: TestCase

Test the various functionalities of MolecularWeight.

classmethod setUpClass()

Convenience attributes for later tests.

test_incorrect_input()

Calling with something other than SMILES, InChI, or RDKit Molecule should raise TypeError

test_mol_from_inchi()

Ability to load data from InChi inputs

test_molecular_weight()

Directly instantiate and test MolecularWeight.

test_molecular_weight_sampling()

Use MolecularWeight in the train_test_split and verify results.

test.unit.samplers.extrapolative.test_optisim module

class test.unit.samplers.extrapolative.test_optisim.Test_optisim(methodName='runTest')

Bases: TestCase

Test the various functionalities of optisim.

classmethod setUpClass()

Convenience attributes for later tests.

test_optisim()

Directly instantiate and test OptiSim

test_optisim_sampling()

Use kmeans in the train_test_split and verify results.

test.unit.samplers.extrapolative.test_sphere_exclusion module

class test.unit.samplers.extrapolative.test_sphere_exclusion.Test_sphere_exclusion(methodName='runTest')

Bases: TestCase

Test the various functionalities of sphere_exclusion.

classmethod setUpClass()

Convenience attributes for later tests.

test_sphereexclusion()

Directly instantiate and test KMeans.

test_sphereexclusion_sampling()

Use kmeans in the train_test_split and verify results.

test.unit.samplers.extrapolative.test_target_property module

class test.unit.samplers.extrapolative.test_target_property.Test_TargetProperty(methodName='runTest')

Bases: TestCase

Test the various functionalities of TargetProperty.

classmethod setUpClass()

Convenience attributes for later tests.

test_target_property()

Directly instantiate and test TargetProperty.

test_target_property_sampling_ascending()

Use TargetProperty in the train_test_split and verify results.

test_target_property_sampling_descending()

Use TargetProperty in the train_test_split and verify results.

test.unit.samplers.extrapolative.test_time_based module

class test.unit.samplers.extrapolative.test_time_based.Test_time_based(methodName='runTest')

Bases: TestCase

Test the various functionalities of TimeBased.

classmethod setUpClass()

Convenience attributes for later tests.

test_incorrect_input()

Specifying labels as neither date nor datetime object should raise TypeError

test_mising_labels()

Not specifying labels should raise ValueError

test_time_based_date()

Directly instantiate and test TimeBased.

test_time_based_datetime()

Directly instantiate and test TimeBased.

test_time_based_sampling()

Use time_based in the train_test_split and verify results.

Module contents