2024-10-31 16:54:37

Focus on

  1. Fix dlg-pdb parse in pml.autodock_utils
  2. Add RRCS calcu in pml.rrcs

What's New

  • addon: add lazydock\web\gen_pocket.py
  • addon: add lazydock\pml\thirdparty__init__.py
  • addon: add lazydock\pml\thirdparty\draw_bounding_box.py
  • addon: add lazydock/pml/plip_interaction.py
  • addon: lazydock_pymol_plugin\lazy_dlg.py: LazyDLG: add ResultPage
  • addon: lazydock\pml\autodock_utils.py: add calcu_RMSD
  • addon: lazydock\pyrt\relax.py: add RelaxPDBChain
  • addon: lazydock\pyrt\energy_utils.py: add calcu_interface_energy
  • addon: lazydock\pml\autodock_utils.py: add calcu_rmsd_by_coords and rmsd_cluster functionality

Minor Addon

  • minor-addon: lazydock\web\gen_pocket.py: parse_pocket_box_from_ProteinPlus: add method: mean
  • minor-addon: lazydock/pml/autodock_utils.py: ADModel: add default_chain option
  • minor-addon: lazydock_pymol_plugin/lazy_dlg.py: InteractionPage: add PLIP calculate
  • minor-addon: lazydock\pml\rrcs.py: add _cmd arg
  • minor-addon: lazydock\pml\autodock_utils.py: ADModel: add run_idx attribute
  • minor-addon: lazydock\pml\autodock_utils.py: DlgFile: rmsd

BUG-FIX

  • fix-bug: lazydock_pymol_plugin\lazy_dlg.py: LazyPose: ui_update_ui: remove update for missing self.ui_dlg
  • fix-bug: lazydock/pml/plip_interaction.py: get_atom_level_interactions: check receptor and ligand chain

CODE-FIX

  • fix-code: lazydock\pml\interaction_utils.py: move sort function to module level for better accessibility
    Moved the sort_func from within calcu_receptor_poses_interaction to the module level
    Added type annotations to the sort_func for improved code clarity
    Updated the sort_func to return a list of tuples with str, int, and str types
  • fix-code: lazydock\web\gen_pocket.py: get_pocket_box_from_ProteinPlus: specify download path
  • fix-code: lazydock\web\gen_pocket.py: add docs-string
  • fix-code: setup.py: add lazydock_pymol_plugin as package
  • fix-code: lazydock_pymol_plugin\lazy_dlg.py: remove RMSD because too slow

Remove

None or a little.

Other Changes

  • use mbapy_lite instead of mbapy
  • fix-code: requirements.json: Update mbapy version in requirements.json from 0.7.9 to 0.10.0.