def find(reaction_tree: ReactionTree) -> None:
"""
Find the repeating patterns and mark the nodes
:param reaction_tree: the reaction tree to process
"""
for node in reaction_tree.reactions():
# We are only interesting of starting at the very first reaction
if any(reaction_tree.graph[mol] for mol in node.reactants[0]):
continue
actions = _RepeatingPatternIdentifier._list_reactions(
reaction_tree, node)
if len(actions) < 5:
continue
hashes = [
hash_reactions([rxn1, rxn2], sort=False)
for rxn1, rxn2 in zip(actions[:-1:2], actions[1::2])
]
for idx, (hash1, hash2) in enumerate(zip(hashes[:-1], hashes[1:])):
if hash1 == hash2:
_RepeatingPatternIdentifier._hide_reaction(
reaction_tree, actions[idx * 2])
_RepeatingPatternIdentifier._hide_reaction(
reaction_tree, actions[idx * 2 + 1])
reaction_tree.has_repeating_patterns = True
# The else-clause prevents removing repeating patterns in the middle of a route
else:
break
def _score_reaction_tree(self, tree: ReactionTree) -> float:
reactions = list(tree.reactions())
if not reactions:
return 0.0
occurences = [
reaction.metadata.get("library_occurence", 0)
for reaction in reactions
]
return sum(occurences) / len(reactions)
def _score_reaction_tree(self, tree: ReactionTree) -> float:
return len(list(tree.reactions()))
