def test_ApplyMoves(self):
csmile = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
csmile_2 = "[H][O][C]([H])([H])[C]([H])([O][H])[C]([H])([H])[H]"
compound = Compound(csmile)
compound_2 = Compound(csmile_2)
known_result_state = ChemicalCompoundState([compound_2],
organism=Test_organism_H)
state_apply_move = ChemicalCompoundState([compound],
organism=Test_organism_H)
moves = state_apply_move.GetMoves(top_x=2)
# move = moves[list(moves.keys())[0]]
for move in moves:
if move.rid == "MNXR94682_MNXM821":
i = moves.index(move)
move = moves[i]
state_apply_move.ApplyMove(move)
assert state_apply_move == known_result_state
def test_proper_child_addition_821_rule_94682_moves_state(self):
# random.seed(42)
csmile = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
csmile_2 = "[H][O][C]([H])([H])[C]([H])([O][H])[C]([H])([H])[H]"
compound = Compound(csmile, "821")
compound_2 = Compound(csmile_2, "90191")
known_result_state = ChemicalCompoundState([compound_2],
organism=Test_organism_H)
state_apply_move = ChemicalCompoundState(compound,
organism=Test_organism_H)
moves = state_apply_move.GetMoves(top_x=2)
for move in moves:
print(move.rid)
if move.rid == "MNXR94682_MNXM821":
i = moves.index(move)
# print(moves)
move_94682 = moves[i]
state_apply_move.ApplyMove(move_94682)
assert state_apply_move == known_result_state
def test_proper_child_addition_821_rule_117465_moves(self):
# random.seed(42)
csmile = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
csmile_2 = "[H][O][C]([H])([H])[C]([H])([O][H])[C]([H])([H])[H]"
compound = Compound(csmile, "821")
compound_1 = Compound("[H+]", name="1")
compound_6 = Compound(
"[H][N]=[C]([O][H])[C]1=[C]([H])[N]([C]2([H])[O][C]([H])([C]([H])([H])[O][P](=[O])([O][H])[O][P](=[O])([O][H])[O][C]([H])([H])[C]3([H])[O][C]([H])([n]4[c]([H])[n][c]5[c]([N]([H])[H])[n][c]([H])[n][c]54)[C]([H])([O][P](=[O])([O][H])[O][H])[C]3([H])[O][H])[C]([H])([O][H])[C]2([H])[O][H])[C]([H])=[C]([H])[C]1([H])[H]",
name='6')
compound_2345 = Compound("[H][C](=[O])[C]([H])=[C]([H])[H]",
name="2345")
known_result_state = ChemicalCompoundState(
[compound_1, compound_6, compound_2345], organism=Test_organism_H)
state_apply_move = ChemicalCompoundState(compound,
organism=Test_organism_H)
moves = state_apply_move.GetMoves(top_x=2)
for move in moves:
print(move.rid)
if move.rid == "MNXR117465_MNXM821":
i = moves.index(move)
move_117465 = moves[i]
state_apply_move.ApplyMove(move_117465)
assert state_apply_move == known_result_state