Enables multiple users to push work items to an Azure Queue, while one or more workers pull and process tasks asynchronously.

Python interface for Enhanced Monte Carlo (EMC)

A modular, primitive-first, python-first PyTorch library for Reinforcement Learning.

Beautiful and accessible math in all browsers

MathJax source code for version 3 and beyond

A cross-platform, OpenGL terminal emulator.

A Python utility / library to sort imports.

Asynchronous Python ODM for MongoDB

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.

A PowerPoint add-in to insert LaTeX equations into PowerPoint presentations on Windows and Mac

A Wick theorem kernel written in C++ and interfaced with Python

WebGL accelerated JavaScript molecular graphics library

The official repository for the AiiDA code

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

Code for workshop paper "A Fresh Look at De Novo Molecular Design Benchmarks" at the NeurIPS AI for Science NeurIPS 2021 Workshop

Tom's Obvious, Minimal Language

matplotlib: plotting with Python

QuickLookProtein is a macOS Quick Look extension to preview protein/3D structure files (PDB, SDF, CIF).

A VIM-inspired filemanager for the console

Vim for Sublime Text.

Einsum optimization using opt_einsum and PyTorch FX graph rewriting

The online GPX file editor

Easy to use OpenStreetMap editor for Android

Scanner Access Now Easy - universal driver for eSCL (Apple AirScan) and WSD

The Python package installer

A library of free open source icons for science illustrations in biology and chemistry