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.