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Recent Releases of https://github.com/becksteinlab/propkatraj

https://github.com/becksteinlab/propkatraj - 2.0.1

Patch-level release with no functional code changes.

However, minimum supported Python is now ≥3.10.

What's Changed

  • do not run codecov for cron CI by @orbeckst in https://github.com/Becksteinlab/propkatraj/pull/60
  • Removing Python 3.8 from CI by @ianmkenney in https://github.com/Becksteinlab/propkatraj/pull/63
  • Update for versioningit and stuff by @IAlibay in https://github.com/Becksteinlab/propkatraj/pull/65
  • fix docs deployment by @IAlibay in https://github.com/Becksteinlab/propkatraj/pull/67
  • update CI matrix by @orbeckst in https://github.com/Becksteinlab/propkatraj/pull/70
  • install propkatraj for doc building by @orbeckst in https://github.com/Becksteinlab/propkatraj/pull/71
  • Switch no filename test by @IAlibay in https://github.com/Becksteinlab/propkatraj/pull/73
  • add auto-deploy GHA workflow by @orbeckst in https://github.com/Becksteinlab/propkatraj/pull/74

Full Changelog: https://github.com/Becksteinlab/propkatraj/compare/release-2.0.0...release-2.0.1

- Python
Published by orbeckst over 1 year ago

https://github.com/becksteinlab/propkatraj - 2.0.0

  • Added compatibility with MDAnalysis 2.4
  • Removal of get_propka function in favor of PropkaTraj analysis class
  • Sphinx documentation and GitHub pages documentation hosting

- Python
Published by ianmkenney over 3 years ago

https://github.com/becksteinlab/propkatraj - 1.1.0

Backwards-compatible release with these major features: - compatible with MDAnalysis 1.0 - new PropkaTraj analysis class (to replace the old get_propka() analysis function) - requires PROPKA 3.1 (not compatible with PROPKA ≥3.2) - last release to support Python 2.7 and Python ≤3.5

Also note: - tests and CI added - code coverage

- Python
Published by orbeckst almost 6 years ago

https://github.com/becksteinlab/propkatraj - 1.0.2

minor release (only metadata updates)

- Python
Published by orbeckst about 7 years ago

https://github.com/becksteinlab/propkatraj - 1.0.1

Changes to metadata and six included in installation requirements.

- Python
Published by orbeckst about 7 years ago

https://github.com/becksteinlab/propkatraj - 1.0.0

Production-ready code (or as ready as it ever will be).

  • minor fixes since 0.1.0
  • should work with PROPKA 3.1

Note: There are no tests and code is provided-as-is. Use at your own risk. Feel free to open issues in the issue tracker and submit pull requests.

- Python
Published by orbeckst about 7 years ago

https://github.com/becksteinlab/propkatraj - Release 0.1.0 (production use)

This is the minimal working code required to produce pKa estimates from conformational ensembles as originally show in

  • C. Lee, S. Yashiro, D. L. Dotson, P. Uzdavinys, S. Iwata, M. S. P. Sansom, C. von Ballmoos, O. Beckstein, D. Drew, and A. D. Cameron. Crystal structure of the sodium-proton antiporter NhaA dimer and new mechanistic insights. J Gen Physiol, 144(6):529–544, 2014. doi: 10.1085/jgp.201411219.

Please read the installation instructions in INSTALL because PROPKA 3.1 has to be installed manually.

For documentation see the example Jupyter notebook docs/propkatraj-example.ipynb.

- Python
Published by orbeckst about 9 years ago