v0.6.0

2024-11-06 22:06:27

Focus on

1. fix interaction functionality's code to make pymol, PLIP and LigPlus as ONE.
2. add RMSD functionality to pymol-plugin.

What's New

• addon: setup.py: add entry point for lazydock_pymol_plugin.main:exec_from_cli in setup.py.
• addon: lazydock_pymol_plugin\main.py: Add exec_from_cli function to GUILauncher for command line interface execution.
• addon: lazydock_pymol_plugin\main.py: add LazyPml page and uni_load button
• add: lazydock_pymol_plugin_nicegui\local_file_picker.py
• add: lazydock_pymol_plugin\lazy_pml.py
• addon: add lazydock\pml\ligplus_interaction.py
• addon: add lazydock\config.py
• minor-addon: lazydock\pml\interaction_utils.py: add string mode
• addon: lazydock\pml\autodock_utils.py: DlgFile: add method get_top_k_pose
• addon: lazydock_pymol_plugin\lazy_dlg.py: add RMSD functionality

Minor Addon

• minor-addon: lazydock_pymol_plugin\lazy_dlg.py: LazyPose: load_dlg_file: add path parameter
• minor-addon: lazydock\pml\plip_interaction.py: add mode param in string format
• minor-addon: lazydock_pymol_plugin\main.py: add upload for aonther uni-load
• minor-addon: lazydock_pymol_plugin\main.py: GUILauncher: add a taskpool in threads mode tab_panel style fix

BUG-FIX

• fix-bug: lazydock\pml\plip_interaction.py: calcu_receptor_poses_interaction: fix parameter passing for merge_interaction_df

CODE-FIX

• fix-code: lazydock\pml\ligplus_interaction.py: Fix comment clarification in ligplus interaction function.
• fix-code: lazydock\pml\interaction_utils.py: add a string mode 'all'
• fx-code: lazydock_pymol_plugin\lazy_dlg.py: InteractionPage: change mode from int for pymol to string for all methods

Remove

None or a little.

Other Changes

• Add "openbabel-wheel" to requirements.

Full Changelog: v0.5.0...v0.6.0