Algorithms for various Network Layouts and Tooling for planning FE Calculations

A repo for anything users/developers find interesting and want to share

Benchmark set for relative free energy calculations.

structures and data for https://doi.org/10.1039/D1SC03472C

Package for consistent reporting of relative free energy results

The public versio

Alchemical mutation scoring map

High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)

Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

Time-lagged t-SNE of molecular trajectories