0.8.0

2024-12-10 11:25:58

Focus on

addon: lazydock\scripts\get_pocket.py
addon: add get_pocket and ana_interaction
addon: lazydock\pml\autodock_utils.py: implement DLG file merging functionality
addon: lazydock\scripts\ana_interaction.py: add simple analysis script for docking results
addon: lazydock\scripts\dock.py: add dock script for molecular docking
addon: lazydock\scripts\dock.py: add convert-result command for docking result conversion
addon: add lazydock\web\lig_eval.py: add get_score_from_SwissADME and get_score_from_SwissTargetPrediction
addon: add lazydock\web\hdock.py: add HDOCK docking functionality
addon: lazydock\scripts\dock.py: add HDOCK docking support
addon: lazydock\web\hdock.py: add support for HPEPDOCK docking
addon: lazydock\scripts\dock.py: add HPEPDOCK docking command-line tool

minor-addon: lazydock\web\gen_pocket.py: make ligand_path parameter optional in get_pocket_box_from_ProteinPlus function
minor-addon: lazydock\pml\ligplus_interaction.py: add force_cwd option to make sure the cwd works in Windows
minor-addon: lazydock\pml\ligplus_interaction.py: add w_dir option
addon: lazydock\pml\interaction_utils.py: add hydrogen_atom_only option
addon: lazydock\scripts\ana_interaction.py: add hydrogen_atom_only option
minor-addon: lazydock\scripts\ana_interaction.py: simple_analysis: output_fromater_receptor: sort interactions by residue number and improve output formatting
minor-addon: lazydock\scripts\dock.py: hdock: support docking with receptor and ligand files directly

fix-bug: lazydock\pml\plip_interaction.py: calcu_receptor_poses_interaction: avoid merge error when taskpool is None
fix-bug: lazydock\scripts\get_pocket.py: improve pocket detection and output organization
fix-bug: lazydock/scripts/dock.py: hdock: run_hdock_web: make right w_dir parsing when config_path is tuple
fix-bug: lazydock\scripts\dock.py: hpepdock: update argument parser by change attributes
fix-bug: lazydock\scripts\dock.py: add result_prefix argument to hdock_run_fn_warpper to specify the HDOCK and HPEPDOCK

fix-code: lazydock\pml\ligplus_interaction.py: replace ValueError with put_err for better error handling
fix-code: lazydock\pml\plip_interaction.py: handle unsupported mode and PLIP analysis errors
fix-code: lazydock\pml\autodock_utils.py: update PDB pattern to match more case
fix-code: lazydock\web\lig_eval.py: rename lig_eval.py output files with prefix
fix-code: lazydock\web\lig_eval.py: handle "too large" error for lig_SMILES in SwissADME and SwissTargetPrediction
fix-code: lazydock\scripts\dock.py: vina: change config file handling to directory-based
fix-code: lazydock\web\hdock.py: add page refresh for HDOCK and HPEPDOCK result checking

None or a little.