def _thiol(sulfur, hydrogen, atom):
bonders = ()
deleters = ()
return GenericCaseData(
functional_group=stk.Thiol(
sulfur=sulfur,
hydrogen=hydrogen,
atom=atom,
bonders=bonders,
deleters=deleters,
),
atoms=(sulfur, hydrogen, atom),
bonders=bonders,
deleters=deleters,
)
bonders=(stk.N(12), ),
deleters=(stk.H(21), ),
),
stk.Thioacid(
carbon=stk.C(0),
oxygen=stk.O(12),
sulfur=stk.S(21),
hydrogen=stk.H(2),
atom=stk.C(1),
bonders=(stk.C(0), ),
deleters=(stk.S(21), stk.H(2)),
),
stk.Thiol(
sulfur=stk.S(12),
hydrogen=stk.H(21),
atom=stk.C(32),
bonders=(stk.C(32), ),
deleters=(stk.S(12), stk.H(21)),
),
stk.SingleAtom(atom=stk.Fe(0)),
), )
def functional_group1(request):
"""
A :class:`.GenericFunctionalGroup` instance with 1 bonder atom.
"""
return request.param
@pytest.fixture
oxygen=stk.O(4),
hydrogen=stk.H(12),
atom=stk.C(3),
bonders=(stk.O(4), ),
deleters=(stk.H(12), ),
),
),
),
lambda: CaseData(
factory=stk.ThiolFactory(),
molecule=stk.BuildingBlock('SCCCS'),
functional_groups=(
stk.Thiol(
sulfur=stk.S(0),
hydrogen=stk.H(5),
atom=stk.C(1),
bonders=(stk.S(0), ),
deleters=(stk.H(5), ),
),
stk.Thiol(
sulfur=stk.S(4),
hydrogen=stk.H(12),
atom=stk.C(3),
bonders=(stk.S(4), ),
deleters=(stk.H(12), ),
),
),
),
lambda: CaseData(
factory=stk.FluoroFactory(),
molecule=stk.BuildingBlock('FCC(F)CCF'),
bonders=(stk.N(0), ),
deleters=(stk.H(1), ),
),
lambda: stk.Thioacid(
carbon=stk.C(0),
oxygen=stk.O(1),
sulfur=stk.S(2),
hydrogen=stk.H(3),
atom=stk.C(4),
bonders=(stk.C(0), ),
deleters=(stk.S(2), stk.H(3)),
),
lambda: stk.Thiol(
sulfur=stk.S(0),
hydrogen=stk.H(1),
atom=stk.C(2),
bonders=(stk.C(2), ),
deleters=(stk.S(0), stk.H(1)),
),
lambda: stk.SingleAtom(atom=stk.Fe(0)),
),
)
def functional_group1(request) -> stk.GenericFunctionalGroup:
"""
A :class:`.GenericFunctionalGroup` with 1 bonder atom.
"""
return request.param()