bfs_search_classes_generator

bfs_search_classes_generator(classes: list[ClassDict], structures: list[Mol], params: SubstructMatchParameters, class_hierarchy: ClassHierarchy | None = None) → Generator[MatchResult]

Perform substructure search using Breadth-First Search traversal.

When a class hierarchy is provided, classes are searched in BFS order starting from root classes. This can improve efficiency by allowing early termination when parent classes don’t match.

Args:

classes: List of dictionaries mapping class IDs to SMARTS patterns. structures: List of RDKit Mol objects to classify. params: Parameters for substructure matching. class_hierarchy: Optional parent-to-children mapping for hierarchical

search. Keys are parent class IDs, values are lists of child IDs.

Yields:

Dictionary containing match information for each structure-class pair.