def _dibromo(bromine1, atom1, bromine2, atom2):
bonders = (atom1, atom2)
deleters = (bromine1, bromine2)
return GenericCaseData(
functional_group=stk.Dibromo(
bromine1=bromine1,
atom1=atom1,
bromine2=bromine2,
atom2=atom2,
bonders=bonders,
deleters=deleters,
),
atoms=(bromine1, atom1, bromine2, atom2),
bonders=bonders,
deleters=deleters,
)
@pytest.fixture(
params=(
stk.BoronicAcid(
boron=stk.B(0),
oxygen1=stk.O(1),
hydrogen1=stk.H(2),
oxygen2=stk.O(3),
hydrogen2=stk.H(4),
atom=stk.C(5),
bonders=(stk.O(1), stk.O(3)),
deleters=(stk.H(2), stk.H(4)),
),
stk.Dibromo(
bromine1=stk.Br(0),
atom1=stk.C(1),
bromine2=stk.Br(32),
atom2=stk.C(31),
bonders=(stk.C(1), stk.C(31)),
deleters=(stk.Br(0), stk.Br(32)),
),
stk.Difluoro(
fluorine1=stk.F(0),
atom1=stk.C(1),
fluorine2=stk.F(3),
atom2=stk.C(4),
bonders=(stk.C(1), stk.C(4)),
deleters=(stk.F(0), stk.F(3)),
),
stk.Diol(
atom1=stk.C(1),
oxygen1=stk.O(2),
hydrogen1=stk.H(0),
functional_groups=(stk.Difluoro(
atom1=stk.C(1),
fluorine1=stk.F(2),
atom2=stk.C(3),
fluorine2=stk.F(4),
bonders=(stk.C(1), stk.C(3)),
deleters=(stk.F(2), stk.F(4)),
), ),
),
lambda: CaseData(
factory=stk.DibromoFactory(),
molecule=stk.BuildingBlock('CC(Br)C(Br)CC'),
functional_groups=(stk.Dibromo(
atom1=stk.C(1),
bromine1=stk.Br(2),
atom2=stk.C(3),
bromine2=stk.Br(4),
bonders=(stk.C(1), stk.C(3)),
deleters=(stk.Br(2), stk.Br(4)),
), ),
),
lambda: CaseData(
factory=stk.SmartsFunctionalGroupFactory(
smarts='[C][N]',
bonders=(0, ),
deleters=(1, ),
),
molecule=stk.BuildingBlock('NCC'),
functional_groups=(stk.GenericFunctionalGroup(
atoms=(stk.N(0), stk.C(1)),
bonders=(stk.C(1), ),
deleters=(stk.N(0), ),
bonders=(stk.C(1),),
deleters=(stk.Br(0),),
),
lambda: stk.CarboxylicAcid(
carbon=stk.C(0),
oxygen1=stk.O(1),
oxygen2=stk.O(2),
hydrogen=stk.H(3),
atom=stk.C(4),
bonders=(stk.C(0), ),
deleters=(stk.O(2), stk.H(3)),
),
lambda: stk.Dibromo(
bromine1=stk.Br(0),
atom1=stk.C(1),
bromine2=stk.Br(2),
atom2=stk.C(3),
bonders=(stk.C(1), ),
deleters=(stk.Br(0), ),
),
lambda: stk.Difluoro(
fluorine1=stk.F(0),
atom1=stk.C(1),
fluorine2=stk.F(2),
atom2=stk.C(3),
bonders=(stk.C(1), ),
deleters=(stk.F(0), ),
),
lambda: stk.Diol(
atom1=stk.C(0),
oxygen1=stk.O(1),
hydrogen1=stk.H(2),