14 lines
372 B
Python
14 lines
372 B
Python
import propka.atom
|
|
import propka.protonate
|
|
|
|
|
|
def test_protonate_atom():
|
|
atom = propka.atom.Atom(
|
|
"HETATM 4479 V VO4 A1578 -19.097 16.967 0.500 1.00 17.21 V "
|
|
)
|
|
assert not atom.is_protonated
|
|
p = propka.protonate.Protonate()
|
|
p.protonate_atom(atom)
|
|
assert atom.is_protonated
|
|
assert atom.number_of_protons_to_add == 6
|