def test__to_local_stereo():
""" test graph.to_local_stereo
"""
# Atom parity test:
# Indices 3 and 4 are swapped so that local stereo will have opposite
# parity
can_gra = ({
0: ('C', 3, None),
1: ('C', 0, True),
2: ('F', 0, None),
4: ('N', 2, None),
3: ('O', 1, None)
}, {
frozenset({0, 1}): (1, None),
frozenset({1, 4}): (1, None),
frozenset({1, 3}): (1, None),
frozenset({1, 2}): (1, None)
})
can_par = graph.atom_stereo_parities(can_gra)[1]
loc_gra = graph.to_local_stereo(can_gra)
loc_par = graph.atom_stereo_parities(loc_gra)[1]
print(can_par, loc_par)
assert can_par is True
assert loc_par is False
# Bond parity test:
# Indices 3 and 5 are swapped so that local stereo will have opposite
# parity
can_gra = ({
0: ('C', 0, None),
1: ('C', 0, None),
2: ('Cl', 0, None),
5: ('Cl', 0, None),
4: ('F', 0, None),
3: ('F', 0, None)
}, {
frozenset({0, 1}): (1, True),
frozenset({0, 2}): (1, None),
frozenset({0, 4}): (1, None),
frozenset({1, 3}): (1, None),
frozenset({1, 5}): (1, None)
})
can_par = graph.bond_stereo_parities(can_gra)[frozenset({0, 1})]
loc_gra = graph.to_local_stereo(can_gra)
loc_par = graph.bond_stereo_parities(loc_gra)[frozenset({0, 1})]
print(can_par, loc_par)
assert can_par is True
assert loc_par is False
def test__from_data():
""" test getters
"""
cgr = automol.graph.from_data(
atm_symb_dct=graph.atom_symbols(C8H13O_CGR),
bnd_keys=graph.bond_keys(C8H13O_CGR),
atm_imp_hyd_vlc_dct=(
graph.atom_implicit_hydrogen_valences(C8H13O_CGR)),
)
assert cgr == C8H13O_CGR
rgr = automol.graph.from_data(
atm_symb_dct=graph.atom_symbols(C8H13O_RGR),
bnd_keys=graph.bond_keys(C8H13O_RGR),
atm_imp_hyd_vlc_dct=(
graph.atom_implicit_hydrogen_valences(C8H13O_RGR)),
bnd_ord_dct=graph.bond_orders(C8H13O_RGR),
)
assert rgr == C8H13O_RGR
sgr = automol.graph.from_data(
atm_symb_dct=graph.atom_symbols(C8H13O_SGR),
bnd_keys=graph.bond_keys(C8H13O_SGR),
atm_imp_hyd_vlc_dct=(
graph.atom_implicit_hydrogen_valences(C8H13O_SGR)),
atm_ste_par_dct=graph.atom_stereo_parities(C8H13O_SGR),
bnd_ste_par_dct=graph.bond_stereo_parities(C8H13O_SGR))
assert sgr == C8H13O_SGR
def test__from_dictionaries():
""" test graph.from_dictionaries
"""
assert graph.from_dictionaries(
graph.atom_symbols(CH2FH2H_CGR_EXP),
graph.bond_keys(CH2FH2H_CGR_EXP)
) == CH2FH2H_CGR_EXP
assert graph.from_dictionaries(
graph.atom_symbols(C8H13O_RGRS[0]),
graph.bond_keys(C8H13O_RGRS[0]),
atm_imp_hyd_vlc_dct=graph.atom_implicit_hydrogen_valences(
C8H13O_RGRS[0]),
bnd_ord_dct=graph.bond_orders(C8H13O_RGRS[0])
) == C8H13O_RGRS[0]
assert graph.from_dictionaries(
graph.atom_symbols(C8H13O_SGRS[0]),
graph.bond_keys(C8H13O_SGRS[0]),
atm_imp_hyd_vlc_dct=graph.atom_implicit_hydrogen_valences(
C8H13O_SGRS[0]),
atm_ste_par_dct=graph.atom_stereo_parities(C8H13O_SGRS[0]),
bnd_ste_par_dct=graph.bond_stereo_parities(C8H13O_SGRS[0])
) == C8H13O_SGRS[0]
# a litte ridiculous, but make sure we get the keys right
sgr_ref = C8H13O_SGRS[0]
natms = len(graph.atoms(sgr_ref))
for _ in range(10):
pmt_dct = dict(enumerate(numpy.random.permutation(natms)))
sgr = graph.relabel(sgr_ref, pmt_dct)
assert graph.from_dictionaries(
graph.atom_symbols(sgr),
graph.bond_keys(sgr),
atm_imp_hyd_vlc_dct=graph.atom_implicit_hydrogen_valences(sgr),
atm_ste_par_dct=graph.atom_stereo_parities(sgr),
bnd_ste_par_dct=graph.bond_stereo_parities(sgr)
) == sgr