def _difluoro(fluorine1, atom1, fluorine2, atom2):
bonders = (atom1, atom2)
deleters = (fluorine1, fluorine2)
return GenericCaseData(
functional_group=stk.Difluoro(
fluorine1=fluorine1,
atom1=atom1,
fluorine2=fluorine2,
atom2=atom2,
bonders=bonders,
deleters=deleters,
),
atoms=(fluorine1, atom1, fluorine2, atom2),
bonders=bonders,
deleters=deleters,
)
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),
atom2=stk.C(32),
oxygen2=stk.O(33),
hydrogen2=stk.H(43),
bonders=(stk.C(1), stk.C(32)),
deleters=(stk.O(2), stk.H(0), stk.O(33), stk.H(43)),
),
), )
def functional_group2(request):
oxygen1=stk.O(2),
atom2=stk.C(3),
oxygen2=stk.O(4),
hydrogen1=stk.H(11),
hydrogen2=stk.H(13),
bonders=(stk.C(1), stk.C(3)),
deleters=(stk.O(2), stk.O(4), stk.H(11), stk.H(13)),
), ),
),
lambda: CaseData(
factory=stk.DifluoroFactory(),
molecule=stk.BuildingBlock('CC(F)C(F)CC'),
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)),
), ),
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),
atom2=stk.C(3),
oxygen2=stk.O(4),
hydrogen2=stk.H(5),
bonders=(stk.C(0), ),
deleters=(stk.O(1), stk.H(2)),
),
lambda: stk.Fluoro(
fluorine=stk.F(1),