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
