def test_to_sdf_string_ideal_no_h(component_eoh):
sdf_string = ccd_writer.to_sdf_str(component_eoh)
# there should be two carbons and no hydrogen atoms:
assert sdf_string.count(' C ') == 2
assert sdf_string.count(' O ') == 1
assert sdf_string.count(' H ') == 0
# check x and y coordinates of the Oxygen
assert '1.130' in sdf_string
assert '0.315' in sdf_string
def test_to_sdf_string_model_no_h(component_eoh):
sdf_string = ccd_writer.to_sdf_str(component_eoh,
conf_type=ConformerType.Model)
# there should be two carbons and no hydrogen atoms:
assert sdf_string.count(' C ') == 2
assert sdf_string.count(' O ') == 1
assert sdf_string.count(' H ') == 0
# check x and y coordinates of the Oxygen
assert '15.861' in sdf_string
assert '8.256' in sdf_string
def test_to_sdf_string_ideal_with_h(component_eoh):
sdf_string = ccd_writer.to_sdf_str(component_eoh, remove_hs=False)
# six hydrogen atoms:
assert sdf_string.count(' H ') == 6
# check z coordinate of the first hydrogen atom
assert '0.890' in sdf_string