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bb1 = stk.BuildingBlock('NC(CCO)CN', ['amine'])
bb2 = stk.BuildingBlock('[Br]CCCC[Br]', ['bromine'])
bb3 = stk.BuildingBlock('[I]COCC[I]', ['iodine'])
bb4 = stk.BuildingBlock('O=CC(C=O)CC=O', ['aldehyde'])
c1 = stk.ConstructedMolecule(
building_blocks=[bb2],
topology_graph=stk.polymer.Linear('A', 3)
)
c2 = stk.ConstructedMolecule(
building_blocks=[bb1, bb4],
topology_graph=stk.cage.FourPlusSix()
)
c3 = stk.ConstructedMolecule(
building_blocks=[bb1, bb4],
topology_graph=stk.cage.EightPlusTwelve()
)
c4 = stk.ConstructedMolecule(
building_blocks=[bb2, bb3],
topology_graph=stk.polymer.Linear('AB', 3)
)
return bb1, bb2, bb3, bb4, c1, c2, c3, c4
stk.cage.M12L24(
building_blocks=(metal_atom, linker),
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('
def test_vertex(
tmp_amine2,
tmp_aldehyde3,
tmp_aldehyde4,
tmp_aldehyde5
):
topology_graphs = (
stk.cage.SixPlusEight(),
stk.cage.OnePlusOne(),
stk.cage.TwoPlusTwo(),
stk.cage.FourPlusFour(),
stk.cage.TwelvePlusThirty(),
stk.cage.TwoPlusFour(),
stk.cage.ThreePlusSix(),
stk.cage.FourPlusEight(),
stk.cage.FivePlusTen(),
stk.cage.SixPlusTwelve(),
stk.cage.EightPlusSixteen(),
stk.cage.TenPlusTwenty(),
stk.cage.TwoPlusThree(),
stk.cage.FourPlusSix(),
stk.cage.FourPlusSix2(),
stk.cage.SixPlusNine(),
stk.cage.EightPlusTwelve(),
stk.cage.TwentyPlusThirty()
)
def tmp_twelve_plus_thirty(tmp_amine2, tmp_aldehyde5):
return stk.ConstructedMolecule(
building_blocks=[tmp_amine2, tmp_aldehyde5],
topology_graph=stk.cage.TwelvePlusThirty()
)
stk.cage.M4L8(
building_blocks={
metal_atom: range(4),
linker: range(4, 12)
},
reaction_factory=stk.DativeReactionFactory(
stk.GenericReactionFactory(
bond_orders={
frozenset({
stk.GenericFunctionalGroup,
stk.SingleAtom
}): 9
}
)
)
)
),
stk.cage.M4L4Square(
corners=palladium_cispbi_sqpl,
linkers=linker,
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'
stk.cage.M6L12Cube(
building_blocks={
metal_atom: range(6),
linker: range(6, 18)
},
reaction_factory=stk.DativeReactionFactory(
stk.GenericReactionFactory(
bond_orders={
frozenset({
stk.GenericFunctionalGroup,
stk.SingleAtom
}): 9
}
)
)
)
),
stk.cage.M4L4Tetrahedron(
building_blocks={
iron_complex: range(4),
tritopic_linker: range(4, 8)
},
)
),
smiles=(
'[H]C1=C([H])C([H])=N2->[Fe+2]3456<-N7=C([H])C([H])=C'
'([H])C([H])=C7C([H])=N->3C3=C([H])C([H])=C(C([H])=C3'
'[H])N3C7=C([H])C([H])=C(C([H])=C7[H])N7->[Fe+2]89%10'
'(<-N%11=C([H])C([H])=C([H])C([H])=C%11C([H])=N->8C8='
'C([H])C([H])=C(C([H])=C8[H])N(C8=C([H])C([H])=C(C([H'
'])=C8[H])N->4=C([H])C2=C1[H])C1=C([H])C([H])=C(C([H]'
')=C1[H])N1->[Fe+2]248(<-N%11=C([H])C([H])=C([H])C([H'
'])=C%11C=1[H])<-N1=C([H])C([H])=C([H])C([H])=C1C([H]'
')=N->2C1=C([H])C([H])=C(C([H])=C1[H])N(C1=C([H])C([H'
def test_vertex(
tmp_amine2,
tmp_aldehyde3,
tmp_aldehyde4,
tmp_aldehyde5
):
topology_graphs = (
stk.cage.SixPlusEight(),
stk.cage.OnePlusOne(),
stk.cage.TwoPlusTwo(),
stk.cage.FourPlusFour(),
stk.cage.TwelvePlusThirty(),
stk.cage.TwoPlusFour(),
stk.cage.ThreePlusSix(),
stk.cage.FourPlusEight(),
stk.cage.FivePlusTen(),
stk.cage.SixPlusTwelve(),
stk.cage.EightPlusSixteen(),
stk.cage.TenPlusTwenty(),
stk.cage.TwoPlusThree(),
stk.cage.FourPlusSix(),
stk.cage.FourPlusSix2(),
stk.cage.SixPlusNine(),
stk.cage.EightPlusTwelve(),