def _get_case_data_1() -> CaseData:
bb1 = stk.BuildingBlock('BrCCBr', [stk.BromoFactory()])
graph1 = stk.polymer.Linear((bb1, ), 'A', 2)
bb2 = stk.BuildingBlock('BrCNCBr', [stk.BromoFactory()])
graph2 = stk.polymer.Linear((bb2, ), 'A', 2)
return CaseData(
mutator=stk.RandomMutator(mutators=(stk.RandomBuildingBlock(
building_blocks=(bb2, ),
is_replaceable=has_bromo,
), ), ),
record=stk.MoleculeRecord(graph1),
mutation_record=stk.MutationRecord(
molecule_record=stk.MoleculeRecord(graph2),
mutator_name='RandomBuildingBlock',
),
)
from ..case_data import CaseData
def has_bromo(building_block):
fg, = building_block.get_functional_groups(0)
return fg.__class__ is stk.Bromo
bb1 = stk.BuildingBlock('BrCCBr', [stk.BromoFactory()])
graph1 = stk.polymer.Linear((bb1, ), 'A', 2)
bb2 = stk.BuildingBlock('BrCNCBr', [stk.BromoFactory()])
graph2 = stk.polymer.Linear((bb2, ), 'A', 2)
@pytest.fixture(
params=(CaseData(
mutator=stk.RandomBuildingBlock(
building_blocks=(bb2, ),
is_replaceable=has_bromo,
),
record=stk.MoleculeRecord(graph1),
mutation_record=stk.MutationRecord(
molecule_record=stk.MoleculeRecord(graph2),
mutator_name='RandomBuildingBlock',
),
), ), )
def random_building_block(request):
return request.param
get_eight_plus_twelve, ), ),
record=stk.MoleculeRecord(topology_graph=stk.cage.FourPlusSix(
building_blocks=(
stk.BuildingBlock(
smiles='BrCCBr',
functional_groups=[stk.BromoFactory()],
),
stk.BuildingBlock(
smiles='BrCC(CBr)CBr',
functional_groups=[stk.BromoFactory()],
),
), ), ),
mutation_record=stk.MutationRecord(
molecule_record=stk.MoleculeRecord(
topology_graph=stk.cage.EightPlusTwelve(building_blocks=(
stk.BuildingBlock(
smiles='BrCCBr',
functional_groups=[stk.BromoFactory()],
),
stk.BuildingBlock(
smiles='BrCC(CBr)CBr',
functional_groups=[stk.BromoFactory()],
),
), ), ),
mutator_name='RandomTopologyGraph',
),
), ),
)
def random_topology_graph(request) -> CaseData:
return request.param()
