def get_case_data_1() -> CaseData:
return CaseData(
molecule=stk.BuildingBlock(
smiles='Br[C+2][N+]Cl',
functional_groups=[stk.BromoFactory()],
placer_ids=(0, ),
),
result=stk.BuildingBlock.init(
atoms=(
stk.Cl(0),
stk.Br(1),
stk.C(2, 2),
stk.N(3, 1),
),
bonds=(
stk.Bond(stk.Cl(0), stk.N(3, 1), 1),
stk.Bond(stk.Br(1), stk.C(2, 2), 1),
stk.Bond(stk.C(2, 2), stk.N(3, 1), 1),
),
position_matrix=np.array([
]),
functional_groups=(
stk.Bromo(
bromine=stk.Br(1),
atom=stk.C(2, 2),
bonders=(stk.C(2, 2), ),
deleters=(stk.Br(1), ),
),
),
placer_ids=(1, ),
)
)
def _bromo(bromine, atom):
bonders = (atom, )
deleters = (bromine, )
return GenericCaseData(
functional_group=stk.Bromo(
bromine=bromine,
atom=atom,
bonders=bonders,
deleters=deleters,
),
atoms=(bromine, atom),
bonders=bonders,
deleters=deleters,
)
bonders=(stk.C(0), ),
deleters=(stk.N(2), stk.H(3), stk.H(4)),
),
stk.BoronicAcid(
boron=stk.B(0),
oxygen1=stk.O(1),
hydrogen1=stk.H(2),
oxygen2=stk.O(3),
hydrogen2=stk.H(4),
atom=stk.C(5),
bonders=(stk.B(0), ),
deleters=(stk.O(1), stk.H(2), stk.O(3), stk.H(4)),
),
stk.Bromo(
bromine=stk.Br(0),
atom=stk.C(1),
bonders=(stk.C(1), ),
deleters=(stk.Br(0), ),
),
stk.CarboxylicAcid(
carbon=stk.C(0),
oxygen1=stk.O(1),
oxygen2=stk.O(5),
hydrogen=stk.H(6),
atom=stk.C(8),
bonders=(stk.C(0), ),
deleters=(stk.O(5), stk.H(6)),
),
stk.Fluoro(
fluorine=stk.F(12),
atom=stk.C(2),
bonders=(stk.C(2), ),
),
stk.Fluoro(
fluorine=stk.F(6),
atom=stk.C(5),
bonders=(stk.C(5), ),
deleters=(stk.F(6), ),
),
),
),
lambda: CaseData(
factory=stk.BromoFactory(),
molecule=stk.BuildingBlock('BrCC(Br)CCBr'),
functional_groups=(
stk.Bromo(
bromine=stk.Br(0),
atom=stk.C(1),
bonders=(stk.C(1), ),
deleters=(stk.Br(0), ),
),
stk.Bromo(
bromine=stk.Br(3),
atom=stk.C(2),
bonders=(stk.C(2), ),
deleters=(stk.Br(3), ),
),
stk.Bromo(
bromine=stk.Br(6),
atom=stk.C(5),
bonders=(stk.C(5), ),
deleters=(stk.Br(6), ),
),
),
result=stk.BuildingBlock.init(
atoms=(
stk.Cl(0),
stk.Br(1),
stk.C(2, 2),
stk.N(3, 1),
),
bonds=(
stk.Bond(stk.Cl(0), stk.N(3, 1), 1),
stk.Bond(stk.Br(1), stk.C(2, 2), 1),
stk.Bond(stk.C(2, 2), stk.N(3, 1), 1),
),
position_matrix=np.array([]),
functional_groups=(stk.Bromo(
bromine=stk.Br(1),
atom=stk.C(2, 2),
bonders=(stk.C(2, 2), ),
deleters=(stk.Br(1), ),
), ),
placer_ids=(1, ),
)),
CaseData(
molecule=stk.ConstructedMolecule(topology_graph=stk.polymer.Linear(
building_blocks=(bb1, bb2),
repeating_unit='AB',
num_repeating_units=1,
), ),
result=stk.ConstructedMolecule.init(
atoms=(
stk.C(0, 2),
stk.O(1, 1),
stk.N(2, 1),
