v1.3.1
This release provides new options and optimisations for easier user interaction on the commandline.
Important: The package's Python version is now set to 3.9 and above in pyproject.toml. Therefore, a corresponding environment is required for installation from the wheel package. However, the base functionality should also work for lower python versions - if this is needed, one can use the source code directly by cloning locally and running python -m pdbcor from the repository's parent directory.
New features
- Option to choose output directory name (both using CLI and class-based API)
- PyMOL script output alongside Chimera executable for visualisation
- "Rich" library included for easier output formatting
- "Quiet mode" added, e.g. for batch scripts
Improvements
- State assignments added to
results.json - Abbreviated options added for most common CLI options
- Additional minor CLI changes
Previous releases
Previous releases were only packaged locally. Here is a short summary of each minor version's main changes:
v1.1
This release implements a Poetry script for direct CLI access via pdbcor <BUNDLE>. Additionally, PDBCor now supports the PDBx/mmCIF file format, and a few further optimisations have been made.
- Direct CLI entry point as Poetry script
- Implementation of PDBx/mmCIF format parser
- Restructured codebase for easier packaging
- Updated
README.md
v1.2
This release contains structural changes in the codebase, as well as the addition of features to make future development easier.
- Ruff and MyPy added for development
- Docstrings added to all functions/classes
- Restructured codebase (separation into different files)
- Code reformatted, changes to class/function names
- Minor changes to list/loop implementations
- Updated dependencies