unipka 0.0.6

Unoffical wrapper around UnipKa

Unofficial inference wrapper around DPTech's UnipKa model

This repo provides a simple wrapper around Zheng and co's fantastic UnipKa model. It refactors their example notebook into a small python package.

This repo provides:

• A macro and micro pKa calculator, including pH-adjusted free energies for each microstate
• A logD calculator following the methodology of Rowan Sci, calculating the weighted average of logP values for each microstate.
• A state penalty function, useful for calculating permeability of neutral species, also following the methodology of Rowan Sci and Lawrenz and co.
• An aqueous solvation energy calculator that uses xTB and the ALPB implicit solvent model.
• A Kp,uu classifier built using Gsolv, logD and the state penalty as features.
• A Jupyter widget to visualise the microstate distributions across a range of pH values.

Please cite the corresponding authors if you use this wrapper in your work!

Install using pip install unipka

Please see examples.ipynb or the unit tests for example usage.

Performance on the SAMPL benchmarks (pKa prediction):

Performance on logD benchmark:

Performance on Kpuu benchmark:

Performance on FreeSolv benchmark (solvation prediction):