[wip] Deep Learning Compiler based on Polyhedral Compiler and Light-weight IRs, and Optimizing Pattern Matcher.

Cloud-based molecular simulations for everyone

CUDA Core Compute Libraries

HeavyDB (formerly OmniSciDB)

NumPy & SciPy for GPU

TimedEventQueue is a C++17 template class for managing and scheduling events based on their associated timestamps.

C++ port of ZXing

Deduplicating archiver with compression and authenticated encryption.

TurnKey Core - Common Base for All Appliances

A python package for chemical space visualization.

iTerm2 is a terminal emulator for Mac OS X that does amazing things.

JupyterLab desktop application, based on Electron.

Interactive 2D scatter plot widget for Jupyter Lab and Notebook. Scales to millions of points!

Create an issue on FireDucks

Uniform Manifold Approximation and Projection

ShellCheck, a static analysis tool for shell scripts

Practical Cheminformatics Tutorials

Blink Mobile Shell for iOS (Mosh based)

A modern and customizable python UI-library based on Tkinter

List of single-file C/C++ libraries.

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

A list of deep learning implementations in biology

A curated list of Python packages related to chemistry

A collection of research papers and software related to explainability in graph machine learning.

A collection of drug discovery, classification and representation learning papers with deep learning.

A curated list of Cheminformatics libraries and software.