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

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

1.0.2

minor release (only metadata updates)

1.0.1

Changes to metadata and six included in installation requirements.

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.

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.