get_minhop_result_structures¶

nebscape_lib_class.get_minhop_result_structures(molecule_id=None, molecule_ids=None, reaction_id=None, target_kind=None, target_id=None, parent_structure_id=None, run_mode=None)¶

Return all stored MinHop result structures, including rejected candidates.

Parameters:

molecule_id (int, optional) – Restrict structures to targets containing this molecule; None applies no molecule filter. Default: None.
molecule_ids (int or str or sequence of int, optional) – Require every listed molecule to occur in the target. Strings accept comma- or space-separated IDs; combined with molecule_id when both are supplied. Default: None.
reaction_id (int, optional) – Reaction identifier; in structure queries, match its associated target context. None leaves the reaction unrestricted. Default: None.
target_kind (str or int, optional) – Target kind: molecule (isolated adsorbate), reaction_side (combined side), or a stored code. None includes all target kinds. Default: None.
target_id (int, optional) – Identifier within the selected target kind; None leaves it unrestricted. Default: None.
parent_structure_id (int, optional) – Input or parent structure identifier; None includes all parents. Default: None.
run_mode (str or int, optional) – MinHop run mode, "search" or "optimize_only" (or its stored code); None includes both. Default: None.

Returns:

list of nebscape_structure_class – Matching result structures; an empty list when none match.

Notes

These are persisted candidate minima, including entries rejected or later superseded in MinHop history. Use get_accepted_minhop_structures for raw accepted history and get_finalized_minhop_structures for measured endpoints available to later pairing. Filtering by run_mode requires matching work-item history; candidates without that provenance are excluded by this filter.