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
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
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())
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
def load_data(self): self.data = hash_predictions(repo.create_pka_repository().load())
def test_pka_repository_fail(): pka_repo = repo.create_pka_repository() _ = pka_repo.save(['dne']) assert len(pka_repo.failed_instances) == 1
def __init__(self, solvent='water'): self.saver = repo.create_pka_repository() self.solvent = solvent