get_initial_selected_structures

nebscape_lib_class.get_initial_selected_structures(molecule_id=None, molecule_ids=None, reaction_id=None, target_kind=None, target_id=None)

Return selected placement structures used as MinHop inputs.

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.

Returns:

list of nebscape_structure_class – Matching record views; an empty list if no matching records are available.