The uncompromising Python code formatter

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

PyGBe: Python, GPUs and Boundary elements for electrostatics

A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism

Experimental small molecule hydration free energy dataset

GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"

Sample systems and other data for QDK/Chemistry