2024-10-09 20:59:29

Focus on

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

What's New

  • addon: lazydock\pml\rrcs.py

Minor Addon

  • minor-addon: lazydock_pymol_plugin\lazy_dlg.py: LazyPose: add parse2std and save_lig_with_HETATM option
  • minor-addon: lazydock_pymol_plugin\lazy_dlg.py: LazyPose: ui_update_ui: excpt ligands in self.ui_molecule

BUG-FIX

  • fix-bug: lazydock\pml\autodock_utils.py: fix PDB_PATTERN, avoid parsing error in ADModel: parse_content
  • fix-bug: lazydock\pml\autodock_utils.py: remove q colum in PDB_PATTERN
  • fix-bug: lazydock\pml\rrcs.py: back to for-loop calculation, correct calculation

CODE-FIX

  • fix-code: lazydock\pml\autodock_utils.py: ADModel: parse_content: remove logic to force sort pdb lines if _parse2std is enabled
  • fix-code: lazydock\pml\rrcs.py: optimize calcu_RRCS performance by using matrix calculation

Remove

None or a little.

Other Changes

None or a little.