def test_GetMoves_state_and_compound(self):
compound_10 = 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][H])[C]3([H])[O][H])[C]([H])([O][H])[C]2([H])[O][H])[C]([H])=[C]([H])[C]1([H])[H]"
)
state_test_10 = ChemicalCompoundState(
compound_10,
organism=Test_organism_H,
available_rules=applicable_rules_mixed_dict)
moves_compound = compound_10.obtain_applicable_transformation_with_move(
available_rules=applicable_rules_mixed_dict)
print("moves_compound: {}".format(moves_compound))
del compound_10
compound_10 = 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][H])[C]3([H])[O][H])[C]([H])([O][H])[C]2([H])[O][H])[C]([H])=[C]([H])[C]1([H])[H]"
)
state_test_10 = ChemicalCompoundState(
compound_10,
organism=Test_organism_H,
available_rules=applicable_rules_mixed_dict)
moves_state = state_test_10.GetMoves(top_x=10)
print("moves_state: {}".format(moves_state))
identicial_moves = len(moves_state) == len(moves_compound)
for move in moves_state:
identicial_moves = identicial_moves and move.in_list(
moves_compound, main_layer=False)
assert identicial_moves
def test_node_rollout_possible(self):
csmile_821 = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
compound_821 = Compound(csmile_821, "821")
state_1 = ChemicalCompoundState([compound_821],
organism=Test_organism_H)
node_1 = MCTS_node(state_1)
moves = state_1.GetMoves(top_x=2, chemical_score=False)
rolled_state = node_1.rollout()
assert (node_1.state != rolled_state)
def test_GetMoves(self):
# will have to be modified once we have proper scores
# 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)
compound_2 = Compound(csmile_2)
state_2 = ChemicalCompoundState([compound, compound_2],
organism=Test_organism_H)
moves = state_2.GetMoves(top_x=2, chemical_score=False)
for move in moves:
print(move.rid)
assert set([move.rid for move in moves
]) == set(['MNXR103108_MNXM90191', 'MNXR95713_MNXM90191'])
def test_proper_child_addition_821_rule_94682_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_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)
# state_apply_move.ApplyMove(list(moves.keys())[0])
assert set([move.rid for move in moves
]) == set(['MNXR94682_MNXM821', 'MNXR117465_MNXM821'])
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