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CHANGELOG.md

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Changelog

All notable changes to this project will be documented in this file.

v1.0.2

  • Added: setup script to release
  • Changed: None
  • Deprecated: None
  • Removed: None
  • Fixed: Links in PDF guides
  • Security: None

v1.0.1

  • Added: None
  • Changed: None
  • Deprecated: None
  • Removed: None
  • Fixed: Links in README file
  • Security: None

v1.0.0 - First release of DockM8

  • Added: Ability to define a manual pocket
  • Changed: None
  • Deprecated: None
  • Removed: None
  • Fixed: None
  • Security: None

v0.2.3

  • 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

v0.2.2

  • Added: Decoy generation options
  • Changed: Performance calculation handling
  • Deprecated: None
  • Removed: None
  • Fixed: None
  • Security: None

v0.2.1

  • 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

v0.2

  • 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

v0.1 (Initial Commit)

  • Added: Initial project setup and files
  • Changed: None
  • Deprecated: None
  • Removed: None
  • Fixed: None
  • Security: None