def test_deserialize_node(setup_mcts_search, default_config):
serializer = MoleculeSerializer()
root, _, _ = setup_mcts_search
root.expand()
child = root.promising_child()
node_serialized = root.serialize(serializer)
deserializer = MoleculeDeserializer(serializer.store)
root_new = MctsNode.from_dict(node_serialized, None, default_config, deserializer)
assert len(root_new.children) == 1
new_child = root_new.children[0]
assert root_new.children_view()["values"] == root.children_view()["values"]
assert root_new.children_view()["priors"] == root.children_view()["priors"]
assert (
root_new.children_view()["visitations"] == root.children_view()["visitations"]
)
assert root_new.is_expanded
assert new_child.children_view()["values"] == child.children_view()["values"]
assert new_child.children_view()["priors"] == child.children_view()["priors"]
assert (
new_child.children_view()["visitations"] == child.children_view()["visitations"]
)
assert not new_child.is_expanded
assert str(root_new.state) == str(root.state)
assert str(new_child.state) == str(child.state)
def test_add_single_mol():
serializer = MoleculeSerializer()
mol = Molecule(smiles="CCC")
id_ = serializer[mol]
assert id_ == id(mol)
assert serializer.store == {id_: {"smiles": "CCC", "class": "Molecule"}}
def test_serialize_node(setup_mcts_search):
serializer = MoleculeSerializer()
root, _, _ = setup_mcts_search
state_serialized = root.state.serialize(serializer)
node_serialized = root.serialize(serializer)
assert not node_serialized["is_expanded"]
assert node_serialized["state"] == state_serialized
assert node_serialized["children_values"] == []
assert node_serialized["children_priors"] == []
assert node_serialized["children_visitations"] == []
assert node_serialized["children"] == []
root.expand()
node_serialized = root.serialize(serializer)
action_list = root.children_view()["actions"]
assert node_serialized["children_values"] == [0.7, 0.5, 0.3]
assert node_serialized["children_priors"] == [0.7, 0.5, 0.3]
assert node_serialized["children_visitations"] == [1, 1, 1]
assert all(
id(expected.mol) == actual["mol"]
for expected, actual in zip(action_list, node_serialized["children_actions"])
)
assert all(
expected.reactants_str == actual["reactants_str"]
for expected, actual in zip(action_list, node_serialized["children_actions"])
)
assert all(
expected.index == actual["index"]
for expected, actual in zip(action_list, node_serialized["children_actions"])
)
assert all(
expected.metadata == actual["metadata"]
for expected, actual in zip(action_list, node_serialized["children_actions"])
)
assert node_serialized["children"] == [None, None, None]
assert node_serialized["is_expanded"]
child = root.promising_child()
node_serialized = root.serialize(serializer)
state_serialized = child.state.serialize(serializer)
assert node_serialized["is_expanded"]
assert node_serialized["children"][1] is None
assert node_serialized["children"][2] is None
assert node_serialized["children"][0]["state"] == state_serialized
assert node_serialized["children"][0]["children_values"] == []
assert node_serialized["children"][0]["children_priors"] == []
assert node_serialized["children"][0]["children_visitations"] == []
assert node_serialized["children"][0]["children"] == []
assert not node_serialized["children"][0]["is_expanded"]
def test_chaining():
serializer = MoleculeSerializer()
mol1 = TreeMolecule(parent=None, smiles="CCC", transform=1)
mol2 = TreeMolecule(smiles="CCO", parent=mol1)
id_ = serializer[mol2]
deserializer = MoleculeDeserializer(serializer.store)
assert deserializer[id_].smiles == mol2.smiles
assert deserializer[id(mol1)].smiles == mol1.smiles
assert id(deserializer[id_]) != id_
assert id(deserializer[id(mol1)]) != id(mol1)
def test_serialize_deserialize_state(default_config):
mol = TreeMolecule(parent=None, smiles="CCC", transform=1)
state0 = MctsState([mol], default_config)
serializer = MoleculeSerializer()
state_serialized = state0.serialize(serializer)
assert len(state_serialized["mols"]) == 1
assert state_serialized["mols"][0] == id(mol)
deserializer = MoleculeDeserializer(serializer.store)
state1 = MctsState.from_dict(state_serialized, default_config, deserializer)
assert len(state1.mols) == 1
assert state1.mols[0] == state0.mols[0]
assert state1.in_stock_list == state0.in_stock_list
assert state1.score == state0.score
def test_serialize_deserialize_tree(
setup_complete_mcts_tree,
default_config,
mocker,
tmpdir,
):
tree, nodes = setup_complete_mcts_tree
root, child, _ = nodes
mocked_json_dump = mocker.patch("aizynthfinder.search.mcts.search.json.dump")
serializer = MoleculeSerializer()
filename = str(tmpdir / "dummy.json")
# Test serialization
tree.serialize(filename)
expected_dict = {"tree": root.serialize(serializer), "molecules": serializer.store}
mocked_json_dump.assert_called_once_with(
expected_dict, mocker.ANY, indent=mocker.ANY
)
# Test deserialization
mocker.patch(
"aizynthfinder.search.mcts.search.json.load", return_value=expected_dict
)
new_tree = MctsSearchTree.from_json(filename, default_config)
root_new = new_tree.root
assert len(root_new.children) == 1
new_child = root_new.children[0]
assert root_new.children_view()["values"] == root.children_view()["values"]
assert root_new.children_view()["priors"] == root.children_view()["priors"]
assert (
root_new.children_view()["visitations"] == root.children_view()["visitations"]
)
assert root_new.is_expanded
assert new_child.children_view()["values"] == child.children_view()["values"]
assert new_child.children_view()["priors"] == child.children_view()["priors"]
assert (
new_child.children_view()["visitations"] == child.children_view()["visitations"]
)
assert new_child.is_expanded
assert str(root_new.state) == str(root.state)
assert str(new_child.state) == str(child.state)
def test_add_tree_mol():
serializer = MoleculeSerializer()
mol1 = TreeMolecule(parent=None, smiles="CCC", transform=1)
mol2 = TreeMolecule(smiles="CCO", parent=mol1)
id_ = serializer[mol2]
assert id_ == id(mol2)
assert list(serializer.store.keys()) == [id(mol1), id_]
assert serializer.store == {
id_: {
"smiles": "CCO",
"class": "TreeMolecule",
"parent": id(mol1),
"transform": 2,
},
id(mol1): {
"smiles": "CCC",
"class": "TreeMolecule",
"parent": None,
"transform": 1,
},
}
def test_empty_store():
serializer = MoleculeSerializer()
assert serializer.store == {}