def from_dict(cls, dict_, tree, config, molecules, parent=None):
"""
Create a new node from a dictionary, i.e. deserialization
:param dict_: the serialized node
:type dict_: dict
:param tree: the search tree
:type tree: SearchTree
:param config: settings of the tree search algorithm
:type config: Configuration
:param molecules: the deserialized molecules
:type molecules: MoleculeDeserializer
:param parent: the parent node
:type parent: Node
:return: a deserialized node
:rtype: Node
"""
state = State.from_dict(dict_["state"], config, molecules)
node = Node(state=state, owner=tree, config=config, parent=parent)
node.is_expanded = dict_["is_expanded"]
node.is_expandable = dict_["is_expandable"]
node._children_values = dict_["children_values"]
node._children_priors = dict_["children_priors"]
node._children_visitations = dict_["children_visitations"]
node._children_actions = [
Reaction(molecules[action["mol"]], action["smarts"],
action["index"]) for action in dict_["children_actions"]
]
node._children = [
Node.from_dict(child, tree, config, molecules, parent=node)
if child else None for child in dict_["children"]
]
return node
def test_serialize_deserialize_state(default_config):
mol = TreeMolecule(parent=None, smiles="CCC", transform=1)
state0 = State([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 = State.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 from_dict(
cls,
dict_: StrDict,
tree: SearchTree,
config: Configuration,
molecules: MoleculeDeserializer,
parent: "Node" = None,
) -> "Node":
"""
Create a new node from a dictionary, i.e. deserialization
:param dict_: the serialized node
:param tree: the search tree
:param config: settings of the tree search algorithm
:param molecules: the deserialized molecules
:param parent: the parent node
:return: a deserialized node
"""
state = State.from_dict(dict_["state"], config, molecules)
node = Node(state=state, owner=tree, config=config, parent=parent)
node.is_expanded = dict_["is_expanded"]
node.is_expandable = dict_["is_expandable"]
node._children_values = dict_["children_values"]
node._children_priors = dict_["children_priors"]
node._children_visitations = dict_["children_visitations"]
node._children_actions = []
for action in dict_["children_actions"]:
mol = molecules.get_tree_molecules([action["mol"]])[0]
node._children_actions.append(
RetroReaction(
mol,
action["smarts"],
action["index"],
action.get("metadata", {}),
)
)
node._children = [
Node.from_dict(child, tree, config, molecules, parent=node)
if child
else None
for child in dict_["children"]
]
return node