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stk.GenericFunctionalGroup,
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]6(<-N'
'7=C([H])C([H])=C(C([H])=C7[H])C7=C([H])C([H])=C([H]'
')C(=C7[H])C7=C([H])C([H])=N(->[Pd+2](<-N8=C([H])C(['
'H])=C(C([H])=C8[H])C8=C([H])C(=C([H])C([H])=C8[H])C'
'8=C([H])C([H])=N->3C([H])=C8[H])(<-N3=C([H])C([H])='
'C(C([H])=C3[H])C3=C([H])C(=C([H])C([H])=C3[H])C3=C('
stk.GenericFunctionalGroup
}): 9
}
)
)
)
),
smiles=(
'[H]C1=C2C([H])=C([H])N(->[Pd+2]3(<-N4=C([H])C([H])=C'
'(C([H])=C4[H])C4=C([H])C([H])=N(->[Pd+2]5(<-N6=C([H]'
')C([H])=C(C([H])=C6[H])C6=C([H])C([H])=N(->[Pd+2]7(<'
'-N8=C([H])C([H])=C(C([H])=C8[H])C8=C([H])C([H])=N(->'
'[Pd+2]9(<-N%10=C([H])C([H])=C2C([H])=C%10[H])<-N([H]'
')([H])C([H])([H])C([H])([H])N->9([H])[H])C([H])=C8[H'
'])<-N([H])([H])C([H])([H])C([H])([H])N->7([H])[H])C('
'[H])=C6[H])<-N([H])([H])C([H])([H])C([H])([H])N->5(['
'H])[H])C([H])=C4[H])<-N([H])([H])C([H])([H])C([H])(['
stk.GenericFunctionalGroup,
stk.SingleAtom
}): 9
}
)
)
)
),
smiles=(
'[H]C1=C([H])C([H])=N2->[Fe+2]34(<-N(Br)=C([H])C2=C1[H'
'])(<-N(Br)=C([H])C1=C([H])C([H])=C([H])C([H])=N->31)'
'<-N(Br)=C([H])C1=C([H])C([H])=C([H])C([H])=N->41'
),
),
),
)
def metal_complex_octahedral_lambda(request):
stk.GenericFunctionalGroup,
stk.SingleAtom
}): 9
}
)
)
)
),
smiles=(
'[H]C1=C([H])C([H])=N2->[Fe+2]34(<-N(Br)=C([H])C2=C1[H'
'])(<-N(Br)=C([H])C1=C([H])C([H])=C([H])C([H])=N->31)'
'<-N(Br)=C([H])C1=C([H])C([H])=C([H])C([H])=N->41'
),
),
),
)
def metal_complex_octahedral_delta(request):
stk.GenericFunctionalGroup,
stk.SingleAtom
}): 9
}
)
)
)
),
smiles=(
'[H]C1([H])C([H])([H])N([H])([H])->[Pd+2]2(<-N1([H])'
'[H])<-N([H])([H])C([H])([H])C([H])([H])N->2([H])[H]'
),
),
),
)
def metal_complex_bidentate_square_planar(request):
return request.param
stk.GenericFunctionalGroup,
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'
stk.SmartsFunctionalGroupFactory(
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(
stk.GenericFunctionalGroup
}): 9
}
)
)
)
),
smiles=(
'[H]C1=C2C([H])=C([H])N(->[Pd+2]3(<-N4=C([H])C([H])=C'
'(C([H])=C4[H])C4=C([H])C([H])=N(->[Pd+2]5(<-N6=C([H]'
')C([H])=C(C([H])=C6[H])C6=C([H])C([H])=N(->[Pd+2]7(<'
'-N8=C([H])C([H])=C2C([H])=C8[H])<-N([H])([H])C([H])('
'[H])C([H])([H])N->7([H])[H])C([H])=C6[H])<-N([H])([H'
'])C([H])([H])C([H])([H])N->5([H])[H])C([H])=C4[H])<-'
'N([H])([H])C([H])([H])C([H])([H])N->3([H])[H])=C1[H]'
),
),
stk.SmartsFunctionalGroupFactory(
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(
stk.SmartsFunctionalGroupFactory(
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(