A python package for performing GROMACS simulation ensembles

A Python port of Pi’s minimalist coding agent.

An Open-source Drug Discovery Engine

A high-performance toolkit for atomistic simulations in JAX.

🪨 why use many token when few token do trick — Claude Code skill that cuts 65% of tokens by talking like caveman

STARLING - conSTruction of intrinsicAlly disoRdered proteins ensembles efficientLy vIa multi-dimeNsional Generative models

🧡 Browser extension that simplifies finding and subscribing RSS and RSSHub

Graphs for Everyone

Can AI grow corn? A case study in vibe coding and autonomous orchestration. proofofcorn.com

Customised Isolated Workspaces - Gnome-Shell Extension

Protein folding in Pymol

Cookiecutter for setting up python projects with uv that just work

GPU accelerated GCMC water sampling

BoltzGen: Toward Universal Binder Design

RBFE End-to-End workflow using BioSimSpace and sire.

Automated Adaptive Absolute alchemical Free Energy calculator

A conda-forge distribution.

It do a thing

Ghost atom bonded term modifications for alchemical free energy simulations

mbake is a Makefile formatter and linter. It only took 50 years!

Inputs, results, and pipeline code for Modular and Interoperable Workflows for Benchmarking Alchemical Binding Free Energy Calculation Methodologies manuscript.

Code and data for the paper "Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents"

The official repository of Mozilla's Firefox web browser.

Implementations of different GNNs from scratch for chemists

🐢 🌎 📚 a community-owned language-learning platform

Bayesian Optimization and Design of Experiments

An ebook reader application supporting PDF, DjVu, EPUB, FB2 and many more formats, running on Cervantes, Kindle, Kobo, PocketBook and Android devices