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reaction_factory=stk.DativeReactionFactory(
stk.GenericReactionFactory(
bond_orders={
frozenset({
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]'
),
),
smarts='[#6]~[#7X2]~[#35]',
bonders=(1, ),
deleters=(),
),
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()]
)
reaction_factory=stk.DativeReactionFactory(
stk.GenericReactionFactory(
bond_orders={
frozenset({
stk.GenericFunctionalGroup,
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])('
smarts='[#6]~[#7X2]~[#35]',
bonders=(1, ),
deleters=(),
),
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()]
)
)
palladium_bi_1 = stk.BuildingBlock(
smiles='[H]N([H])C([H])([H])C([H])([H])N([H])[H]',
functional_groups=[
stk.SmartsFunctionalGroupFactory(
smarts='[#7]~[#6]',
bonders=(0, ),
deleters=(),
),
]
)
palladium_cispbi_sqpl = stk.ConstructedMolecule(
stk.metal_complex.CisProtectedSquarePlanar(
metals={metal_atom: 0},
ligands={palladium_bi_1: 0},
reaction_factory=stk.DativeReactionFactory(
stk.GenericReactionFactory(
bond_orders={
frozenset({
stk.GenericFunctionalGroup,
stk.SingleAtom
}): 9
}
)
)
)
)
palladium_cispbi_sqpl = stk.BuildingBlock.init_from_molecule(
molecule=palladium_cispbi_sqpl,
functional_groups=[
stk.SmartsFunctionalGroupFactory(
smarts='[Pd]~[#7]',
reaction_factory=stk.DativeReactionFactory(
stk.GenericReactionFactory(
bond_orders={
frozenset({
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<-N'
'8=C([H])C([H])=C(C([H])=C8[H])C8=C([H])C([H])=C([H]'
smarts='[#6]~[#7X2]~[#35]',
bonders=(1, ),
deleters=(),
),
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()]
)
reaction_factory=stk.DativeReactionFactory(
stk.GenericReactionFactory(
bond_orders={
frozenset({
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<-N'
'8=C([H])C([H])=C(C([H])=C8[H])C8=C([H])C([H])=C([H]'