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bidentate_square_planar.py
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bidentate_square_planar.py
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import pytest
import stk
from ....case_data import CaseData
_palladium_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], ),
)
_bi_1 = stk.BuildingBlock(
smiles='NCCN',
functional_groups=[
stk.SmartsFunctionalGroupFactory(
smarts='[#7]~[#6]',
bonders=(0, ),
deleters=(),
),
]
)
@pytest.fixture(
params=(
CaseData(
molecule=stk.ConstructedMolecule(
stk.metal_complex.BidentateSquarePlanar(
metals={_palladium_atom: 0},
ligands={_bi_1: (0, 1)},
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]'
),
),
CaseData(
molecule=stk.ConstructedMolecule(
stk.metal_complex.BidentateSquarePlanar(
metals=_palladium_atom,
ligands=_bi_1,
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]'
),
),
),
)
def metal_complex_bidentate_square_planar(request):
return request.param