search_class.build_filter_catalog()

Build a FilterCatalog from SMARTS patterns.

Usage

Source

search_class.build_filter_catalog(
    class_id,
    class_structures,
)

Pre-builds the catalog and enumerated patterns for reuse across multiple structure queries.

Parameters

class_id: str

Identifier for the chemical class.

class_structures: list[str]

SMARTS patterns defining the class.

Returns

tuple[FilterCatalog.FilterCatalog, list[tuple[str, Mol]]]

Filter catalog together with (original_smarts, compiled_pattern) entries.