All notable changes to this project will be documented in this file.
- Added: setup script to release
- Changed: None
- Deprecated: None
- Removed: None
- Fixed: Links in PDF guides
- Security: None
- Added: None
- Changed: None
- Deprecated: None
- Removed: None
- Fixed: Links in README file
- Security: None
- Added: Ability to define a manual pocket
- Changed: None
- Deprecated: None
- Removed: None
- Fixed: None
- Security: None
- Added: Output docking poses for pose selection methods
- Changed: Improved ID handling for numeric or
_
-containing IDs and change License to GNU GPLv3 - Deprecated: None
- Removed: None
- Fixed: None
- Security: None
- Added: Decoy generation options
- Changed: Performance calculation handling
- Deprecated: None
- Removed: None
- Fixed: None
- Security: None
- Added: Conformer generation options (RDKit MMFF or GypsumDL)
- Added: Streamlit GUI
- Changed: Setup script for WSL2 compatibility
- Deprecated: None
- Removed: None
- Fixed: None
- Security: None
- Added: Setup.sh for easy installation (includes conda env and software download)
- Changed: Defined constants for docking programs, rescoring functions, consensus methods, and clustering metrics
- Changed: Updated to GypsumDL 1.2.1
- Deprecated: None
- Removed: pkasolver removed due to Python 3.10 incompatibility
- Fixed: None
- Security: None
- Added: Initial project setup and files
- Changed: None
- Deprecated: None
- Removed: None
- Fixed: None
- Security: None