def test__from_data():
""" test getters
"""
assert AR_ICH == inchi.standard_form(
inchi.from_data(fml_slyr=inchi.formula_sublayer(AR_ICH), ))
assert CH2O2_ICH == inchi.standard_form(
inchi.from_data(
fml_slyr=inchi.formula_sublayer(CH2O2_ICH),
main_dct=inchi.main_sublayers(CH2O2_ICH),
char_dct=inchi.charge_sublayers(CH2O2_ICH),
))
assert C2H6O_ICH == inchi.standard_form(
inchi.from_data(
fml_slyr=inchi.formula_sublayer(C2H6O_ICH),
main_dct=inchi.main_sublayers(C2H6O_ICH),
iso_dct=inchi.isotope_sublayers(C2H6O_ICH),
))
assert C2H2F2_ICH == inchi.standard_form(
inchi.from_data(
fml_slyr=inchi.formula_sublayer(C2H2F2_ICH),
main_dct=inchi.main_sublayers(C2H2F2_ICH),
ste_dct=inchi.stereo_sublayers(C2H2F2_ICH),
))
assert C8H13O_ICH == inchi.standard_form(
inchi.from_data(
fml_slyr=inchi.formula_sublayer(C8H13O_ICH),
main_dct=inchi.main_sublayers(C8H13O_ICH),
ste_dct=inchi.stereo_sublayers(C8H13O_ICH),
))
def test__standard_form():
""" test inchi.standard_form
"""
assert (inchi.standard_form(C2H6O_ICH,
remove_stereo=True) == C2H6O_ICH_NO_STEREO)
assert (inchi.standard_form(C4H5F2O_ICH,
remove_stereo=True) == C4H5F2O_ICH_NO_STEREO)
assert (inchi.standard_form(C2H2F2_ICH,
remove_stereo=True) == C2H2F2_ICH_NO_STEREO)
assert (inchi.standard_form(C8H13O_ICH,
remove_stereo=True) == C8H13O_ICH_NO_STEREO)
def test__join():
""" test inchi.join
"""
assert (inchi.standard_form(inchi.join(
inchi.split(C4H10ZN_ICH))) == C4H10ZN_ICH)
assert (inchi.standard_form(inchi.join(
inchi.split(C4H5F2O_ICH))) == C4H5F2O_ICH)
ich = ('InChI=1S/C3H7O4.C2H5FO/c1-3(7-5)2-6-4;1-2(3)4/'
'h3,5H,2H2,1H3;2,4H,1H3/t3-;2-/m01/s1')
assert inchi.standard_form(inchi.join(inchi.split(ich))) == ich
def test__has_stereo():
""" test inchi.has_stereo
"""
assert inchi.has_stereo(C2H6O_ICH)
assert inchi.has_stereo(C4H5F2O_ICH)
assert inchi.has_stereo(C2H2F2_ICH)
assert inchi.has_stereo(C8H13O_ICH)
assert not inchi.has_stereo(inchi.standard_form(C2H6O_ICH, stereo=False))
assert not inchi.has_stereo(inchi.standard_form(C4H5F2O_ICH, stereo=False))
assert not inchi.has_stereo(inchi.standard_form(C2H2F2_ICH, stereo=False))
assert not inchi.has_stereo(inchi.standard_form(C8H13O_ICH, stereo=False))