def test__backbone_isomorphism():
""" test graph.backbone_isomorphism
"""
cgr = C8H13O_CGR
natms = len(graph.atoms(cgr))
for _ in range(10):
pmt_dct = dict(enumerate(numpy.random.permutation(natms)))
cgr_pmt = graph.relabel(cgr, pmt_dct)
assert graph.backbone_isomorphism(cgr, cgr_pmt) == pmt_dct
def test__atom_inchi_numbers():
""" test graph.atom_inchi_numbers
"""
cgr = C8H13O_CGR
natms = len(graph.atoms(cgr))
for _ in range(10):
pmt_dct = dict(enumerate(numpy.random.permutation(natms)))
cgr_pmt = graph.relabel(cgr, pmt_dct)
inv_pmt_dct = dict(map(reversed, pmt_dct.items()))
assert graph.atom_inchi_numbers(cgr_pmt) == inv_pmt_dct
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
def test__from_atoms_and_bonds():
""" test graph.from_atoms_and_bonds
"""
assert C8H13O_CGR == graph.from_atoms_and_bonds(
atm_dct=graph.atoms(C8H13O_CGR), bnd_dct=graph.bonds(C8H13O_CGR))