CaseData( database=stk.MoleculeMongoDb( mongo_client=MockMongoClient(), lru_cache_size=0, ), molecule=stk.BuildingBlock('BrCCBr'), key={ 'InChIKey': rdkit.MolToInchiKey(rdkit.MolFromSmiles('BrCCBr')) }, ), CaseData( database=stk.MoleculeMongoDb( mongo_client=MockMongoClient(), lru_cache_size=0, jsonizer=stk.MoleculeJsonizer(key_makers=(stk.MoleculeKeyMaker( key_name='SMILES', get_key=lambda molecule: rdkit.MolToSmiles( molecule.to_rdkit_mol())), ), ), ), molecule=stk.BuildingBlock('BrBr'), key={'SMILES': 'BrBr'}, ), CaseData( database=stk.MoleculeMongoDb( mongo_client=MockMongoClient(), lru_cache_size=128, jsonizer=stk.MoleculeJsonizer(key_makers=(stk.MoleculeKeyMaker( key_name='SMILES', get_key=lambda molecule: rdkit.MolToSmiles( molecule.to_rdkit_mol())), ), ), ), molecule=stk.BuildingBlock('BrBr'),
repeating_unit='A', num_repeating_units=2, ), ), key={ 'InChIKey': rdkit.MolToInchiKey(rdkit.MolFromSmiles(SMILES='BrCCCCBr')), }, ), lambda: CaseDataData( get_database=lambda mongo_client: (stk.ConstructedMoleculeMongoDb( mongo_client=mongo_client, database='_stk_test_database_for_testing', jsonizer=stk.ConstructedMoleculeJsonizer(key_makers=( stk.MoleculeKeyMaker( key_name='SMILES', get_key=lambda molecule: (rdkit.MolToSmiles(mol=molecule.to_rdkit_mol(), )), ), ), ), put_lru_cache_size=0, get_lru_cache_size=0, )), molecule=stk.ConstructedMolecule(topology_graph=stk.polymer.Linear( building_blocks=(stk.BuildingBlock( smiles='Br[C+2][C+2]Br', functional_groups=[stk.BromoFactory()], ), ), repeating_unit='A', num_repeating_units=2, ), ), key={'SMILES': 'Br[C+2][C+2][C+2][C+2]Br'}, ),
key_name='SMILES', key=('C(#Cc1cccc2cnccc12)c1ccc2[nH]c3ccc' '(C#Cc4cccc5ccncc45)cc3c2c1'), ), CaseData( key_maker=stk.Smiles(), molecule=stk.BuildingBlock('C(#Cc1cccc2cnccc21)c1ccc2[nH]c3ccc' '(C#Cc4cccc5ccncc54)cc3c2c1'), key_name='SMILES', key=('C(#Cc1cccc2cnccc12)c1ccc2[nH]c3ccc' '(C#Cc4cccc5ccncc45)cc3c2c1'), ), CaseData( key_maker=stk.Smiles(), molecule=stk.BuildingBlock('C[C@H](O)c1ccccc1'), key_name='SMILES', key='C[C@H](O)c1ccccc1', ), CaseData( key_maker=stk.MoleculeKeyMaker( key_name='NumAtoms', get_key=lambda molecule: molecule.get_num_atoms(), ), molecule=stk.BuildingBlock('NCCN'), key_name='NumAtoms', key=12, ), ), ) def case_data(request): return request.param