A game theoretic approach to explain the output of any machine learning model.

A library for Game Theoy algorithms

Algorithms for various Network Layouts and Tooling for planning FE Calculations

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits

DAVx⁵ is an open-source CalDAV/CardDAV suite and sync app for Android. You can also access your online files (WebDAV) with it.

To enumerate combinations of R-groups for a molecule pair and prune down to logical options for FEP intermediates.

This package contains tools for setting up hybrid-topology FE calculations

📄 Moderne Deutsche Briefvorlage für LaTeX (scrlttr2)

Friends don't let friends make certain types of data visualization - What are they and why are they bad.

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

scikit-learn classes for molecular vectorization using RDKit

Materials from the 2023 RDKit UGM

Quantum chemistry program executor and IO standardizer (QCSchema).

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

md++ code

An Aspiring Drop-In Replacement for NumPy at Scale

High level API for using machine learning models in OpenMM simulations

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

Implementation of the Reference Interaction-Site Model (RISM) equation

The Contributor Experience Handbook

"Open sourcing Diversity and Inclusion."

The Open Free Energy toolkit

Materials from the 2022 UGM

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

🔥 Machine Learning Notebooks

Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.