A project (and object) for storing, manipulating, and converting molecular mechanics data.

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Package management made easy

Python’s delightfully modular experiment tracker for MLOps

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

experimental toybox

Policies, Configurations, and Documentation of NumFOCUS Managed Infrastructure

Sphinx theme for Open Free Energy software based on the PyData theme.

The official MDAnalysis Sphinx documentation theme.

An MDAKit implementing a Python interface for the HOLE program.

Hamilton helps data scientists and engineers define testable, modular, self-documenting dataflows, that encode lineage/tracing and metadata. Runs and scales everywhere python does.

Experiments with expanded ensembles to explore chemical space

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

Son of a Corner's viz of the week

Developer tool for scientific Python libraries

The Contributor Experience Handbook

"Open sourcing Diversity and Inclusion."

🔥 PyTorch implementation of GNINA scoring function for molecular docking

Cookiecutter for Python packages based on MDAnalysis

Try to bring molstar to Jupyter notebook (no lab yet).

grand unified free energy by OpenFE

a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home

The Open Free Energy toolkit

pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction

AutoDock Vina

MDAnalysis tool to calculate membrane curvature.

Materials for the 2021 PRACE Workshop @ SurfSARA