Python create_pka_repository Examples

Example #1

def test_pka_prediction_repository(pka_predictions, model_sort_key):
    pka_repo = repo.create_pka_repository()
    ids = pka_repo.save(pka_predictions)
    data = list(pka_repo.load(ids))
    data.sort(key=model_sort_key)

    assert data == pka_predictions

Example #2

File: test_initializer.py Project: e-dang/Composite-Peptide-Macrocycle-Generator

def test_initialize(initialized_repository):
    assert len(list(repo.create_backbone_repository().load())) == 3
    assert len(list(repo.create_connection_repository().load())) == 2
    assert len(list(repo.create_template_repository().load())) == 3
    assert len(list(repo.create_sidechain_repository().load())) == 3
    assert len(list(repo.create_monomer_repository().load())) == 4
    assert len(list(repo.create_regiosqm_repository().load())) == 3
    assert len(list(repo.create_pka_repository().load())) == 3

Example #3

def test_pka_prediction_importer(mol_importers):
    pka_importer = importers.pKaPredictionImporter()

    ids = pka_importer.import_data()

    pka_repo = repo.create_pka_repository()
    pka_data = list(pka_repo.load(ids))

    test_data = [TEST_PKA_PREDICTION_1, TEST_PKA_PREDICTION_2, TEST_PKA_PREDICTION_3]
    assert(len(pka_data) == 3)
    for prediction in pka_data:
        assert(prediction.to_dict() in test_data)
        test_data.remove(prediction.to_dict())

Example #4

File: test_initializer.py Project: e-dang/Composite-Peptide-Macrocycle-Generator

def test_initialize_predictions_only(partial_initialized_repository):
    exporter = RegioSQMExporter()
    exporter.export_regiosqm_smiles_file()

    initializer = CPMGInitializer()
    initializer._initialize_predictions_only()

    assert len(list(repo.create_backbone_repository().load())) == 3
    assert len(list(repo.create_connection_repository().load())) == 2
    assert len(list(repo.create_template_repository().load())) == 3
    assert len(list(repo.create_sidechain_repository().load())) == 3
    assert len(list(repo.create_monomer_repository().load())) == 4
    assert len(list(repo.create_regiosqm_repository().load())) == 3
    assert len(list(repo.create_pka_repository().load())) == 3

Example #5

File: proxies.py Project: e-dang/Composite-Peptide-Macrocycle-Generator

 def load_data(self):
     self.data = hash_predictions(repo.create_pka_repository().load())

Example #6

def test_pka_repository_fail():
    pka_repo = repo.create_pka_repository()

    _ = pka_repo.save(['dne'])

    assert len(pka_repo.failed_instances) == 1

Example #7

File: importers.py Project: e-dang/Composite-Peptide-Macrocycle-Generator

 def __init__(self, solvent='water'):
     self.saver = repo.create_pka_repository()
     self.solvent = solvent