def test_regiosqm_repository(regiosqm_predictions, model_sort_key): regiosqm_repo = repo.create_regiosqm_repository() ids = regiosqm_repo.save(regiosqm_predictions) data = list(regiosqm_repo.load(ids)) data.sort(key=model_sort_key) assert data == regiosqm_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_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 test_regiosqm_prediction_importer(mol_importers): exporter = exporters.RegioSQMExporter() exporter.export_regiosqm_smiles_file() regiosqm_importer = importers.RegioSQMPredictionImporter() ids = regiosqm_importer.import_data() regiosqm_repo = repo.create_regiosqm_repository() regiosqm_data = list(regiosqm_repo.load(ids)) assert(len(regiosqm_data) == 3) for prediction in regiosqm_data: assert(prediction.solvent == 'nitromethane') assert(prediction.cutoff == 3.0) assert(prediction.reacting_mol in ('CC1=CC=C[NH]1', 'CC1=CC=C(O)C=C1', 'O=C(O)[C@@H]1C[C@H](OC2=CC=NC3=C2SC=C3)CN1')) assert(prediction.predictions in ([3, 6], [2, 3, 4], [15]))
def load_data(self): self.data = hash_predictions(repo.create_regiosqm_repository().load())
def test_regiosqm_repository_fail(): regiosqm_repo = repo.create_regiosqm_repository() _ = regiosqm_repo.save(['dne']) assert len(regiosqm_repo.failed_instances) == 1
def __init__(self, solvent='nitromethane', cutoff=3.0): self.saver = repo.create_regiosqm_repository() self.solvent = solvent self.cutoff = cutoff self.idx_to_smiles = {}