Future Work

We have built PypKa with a clear focus on three things:

  • Usability

  • Speed

  • Accuracy

Naturaly our development path also reflects these concerns.

Greater Usability

  • Provide a Webserver Interface and platform

  • More in-deepth user documentation

  • Improve code-level documentation

  • Create a series of tutorials

  • Implement a proper logging system to give the users more info

  • Expand our test suite

Faster Calculations

  • Allow the titration of a single site and all titrable residues within a cutoff radius

  • Implement an asynchronous algorithm to manage the Monte Carlo runs with a dynamic step and automatic pH range

  • Porting the code to python3

Accuracy Improvement

  • Support structures with multiple chains

  • Improve preprocessing guess of tautomer position guess

  • Extensive benchmark and further optimization of parameters

  • Support for CHARMM , AMBER and PARSE based charges and radii

  • Support more lipids

  • Support Nucleic Acids