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import pytest
import stk
from ....case_data import CaseData
metal_atom = stk.BuildingBlock(
smiles='[Fe+2]',
functional_groups=(
stk.SingleAtom(stk.Fe(0, charge=2))
for i in range(6)
),
position_matrix=([0, 0, 0], ),
)
tritopic_linker = stk.BuildingBlock(
smiles=(
'[H]C1=C([H])C(N(C2=C([H])C([H])=C(Br)C([H])=C2[H])C2=C([H])C('
'[H])=C(Br)C([H])=C2[H])=C([H])C([H])=C1Br'
),
functional_groups=[stk.BromoFactory()]
)
tetratopic_linker = stk.BuildingBlock(
smiles=(
'[H]C1=C([H])C(C(C2=C([H])C([H])=C(Br)C([H])=C2[H])C(C2=C([H])'
'C([H])=C(Br)C([H])=C2[H])C2=C([H])C([H])=C(Br)C([H])=C2[H])=C'
stk.SingleAtom
}): 9
}
)
)
)
),
smiles=(
'[H]C1=C([H])C2=C([H])C(=C1[H])C1=C([H])C([H])=N(->['
'Pd+2]34<-N5=C([H])C([H])=C(C([H])=C5[H])C5=C([H])C('
'[H])=C([H])C(=C5[H])C5=C([H])C([H])=N(->[Pd+2]67<-N'
'8=C([H])C([H])=C(C([H])=C8[H])C8=C([H])C([H])=C([H]'
')C(=C8[H])C8=C([H])C([H])=N(->[Pd+2]9(<-N%10=C([H])'
'C([H])=C(C([H])=C%10[H])C%10=C([H])C([H])=C([H])C(='
'C%10[H])C%10=C([H])C([H])=N(->[Pd+2]%11%12<-N%13=C('
'[H])C([H])=C(C([H])=C%13[H])C%13=C([H])C(=C([H])C(['
'H])=C%13[H])C%13=C([H])C([H])=N(->[Pd+2]%14(<-N%15='
smarts='[#6]~[#7X2]~[#6]',
bonders=(1, ),
deleters=(),
),
]
)
iron_complex = stk.ConstructedMolecule(
stk.metal_complex.OctahedralDelta(
metals={metal_atom: 0},
ligands={complex_ligand: (0, 1, 2)},
reaction_factory=stk.DativeReactionFactory(
stk.GenericReactionFactory(
bond_orders={
frozenset({
stk.GenericFunctionalGroup,
stk.SingleAtom
}): 9
}
)
)
)
)
iron_complex = stk.BuildingBlock.init_from_molecule(
molecule=iron_complex,
functional_groups=[stk.BromoFactory()]
)
@pytest.fixture(
params=(
CaseData(
molecule=stk.ConstructedMolecule(
stk.SingleAtom
}): 9
}
)
)
)
),
smiles=(
'[H]C1=C([H])C2=C([H])C(=C1[H])C1=C([H])C([H])=N(->['
'Pd+2]34<-N5=C([H])C([H])=C(C([H])=C5[H])C5=C([H])C(['
'H])=C([H])C(=C5[H])C5=C([H])C([H])=N(->[Pd+2]67<-N8='
'C([H])C([H])=C(C([H])=C8[H])C8=C([H])C([H])=C([H])C('
'=C8[H])C8=C([H])C([H])=N(->[Pd+2]9%10<-N%11=C([H])C('
'[H])=C(C([H])=C%11[H])C%11=C([H])C([H])=C([H])C(=C%1'
'1[H])C%11=C([H])C([H])=N(->[Pd+2]%12%13<-N%14=C([H])'
'C([H])=C(C([H])=C%14[H])C%14=C([H])C([H])=C([H])C(=C'
'%14[H])C%14=C([H])C([H])=N(->[Pd+2]%15%16<-N%17=C([H'
stk.SingleAtom
}): 9
}
)
)
)
),
smiles=(
'[H]C1([H])C([H])([H])N([H])([H])->[Pd+2]<-N1([H])[H]'
),
),
CaseData(
molecule=stk.ConstructedMolecule(
stk.metal_complex.CisProtectedSquarePlanar(
metals=_palladium_atom,
ligands=_bi_1,
import pytest
import stk
from ....case_data import CaseData
metal_atom = stk.BuildingBlock(
smiles='[Pd+2]',
functional_groups=(
stk.SingleAtom(stk.Pd(0, charge=2))
for i in range(4)
),
position_matrix=([0, 0, 0], ),
)
linker = stk.BuildingBlock(
smiles=(
'[H]C1=NC([H])=C([H])C(C2=C([H])C([H])=C([H])C(C3=C([H])C([H]'
')=NC([H])=C3[H])=C2[H])=C1[H]'
),
functional_groups=[
stk.SmartsFunctionalGroupFactory(
smarts='[#6]~[#7X2]~[#6]',
bonders=(1, ),
deleters=(),
),
]