IAlibay

openff-interchange

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

best-of-atomistic-machine-learning

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

pixi

Package management made easy

cubyc

Python’s delightfully modular experiment tracker for MLOps

openmmtools

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

openfe_skunkworks

experimental toybox

infrastructure

Policies, Configurations, and Documentation of NumFOCUS Managed Infrastructure

ofe-sphinx-theme

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

mdanalysis-sphinx-theme

The official MDAnalysis Sphinx documentation theme.

mdahole2

An MDAKit implementing a Python interface for the HOLE program.

hamilton

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

perses

Experiments with expanded ensembles to explore chemical space

kartograf

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

soc-viz-of-the-week

Son of a Corner's viz of the week

spin

Developer tool for scientific Python libraries

handbook

The Contributor Experience Handbook

All-In

"Open sourcing Diversity and Inclusion."

gnina-torch

🔥 PyTorch implementation of GNINA scoring function for molecular docking

cookiecutter-mdakit

Cookiecutter for Python packages based on MDAnalysis

molstarview

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

WorkshopMDMLEdinburgh2022

openfreeenergy.github.io

gufe

grand unified free energy by OpenFE

abfe-benchmark

alchemiscale

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

openfe

The Open Free Energy toolkit

pKAI

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

AutoDock-Vina

AutoDock Vina

membrane-curvature

MDAnalysis tool to calculate membrane curvature.

WorkshopPrace2021

Materials for the 2021 PRACE Workshop @ SurfSARA