SubstructMatchResults

class nvmolkit.substructure.SubstructMatchResults(

atom_indices: ndarray,

match_indptr: ndarray,

pair_indptr: ndarray,

shape: tuple[int, int],

)

Results of a batch substructure search.

Indexable as results[target_idx][query_idx] to obtain a list of numpy arrays, each containing the target atom indices for one match. Also supports results.get_pair(target_idx, query_idx) for direct access.

get_pair(

target_idx: int,

query_idx: int,

) → list[ndarray]

Return matches for a single (target, query) pair.

Parameters:

• target_idx – Index into the targets list.

• query_idx – Index into the queries list.

Returns:

List of numpy arrays, each containing target atom indices for one match.