Python create_regiosqm_repository Examples

Example #1

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

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

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 #4

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]))

Example #5

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

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

Example #6

def test_regiosqm_repository_fail():
    regiosqm_repo = repo.create_regiosqm_repository()

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

    assert len(regiosqm_repo.failed_instances) == 1

Example #7

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

 def __init__(self, solvent='nitromethane', cutoff=3.0):
     self.saver = repo.create_regiosqm_repository()
     self.solvent = solvent
     self.cutoff = cutoff
     self.idx_to_smiles = {}