End-To-End Molecular Dynamics (MD) Engine using PyTorch

AutoDock Vina

OpenMM is a toolkit for molecular simulation using high performance GPU code.

WebGL accelerated JavaScript molecular graphics library

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

A deep learning framework for molecular docking

A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.

Differentiable, Hardware Accelerated, Molecular Dynamics

bedtools - the swiss army knife for genome arithmetic

A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.

Code for running RFdiffusion

A tool for retrosynthetic planning

Molsystem provides a general class for handling molecular and periodic systems

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

Molecular Processing Made Easy.

Identification of Protein-Ligand Binding Sites using dipolar EPR data

Web-based molecule sketcher