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

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

Code for running RFdiffusion

A tool for retrosynthetic planning

Molsystem provides a general class for handling molecular and periodic systems

📐 Symmetry-corrected RMSD in Python

A Euclidean diffusion model for structure-based drug design.

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

Python3 translation of AutoDockTools

Molecular Processing Made Easy.

Official Python client for accessing ChEMBL API

[NeurIPS2025 Spotlight 🔥 ] Official implementation of "UniSite: The First Cross-Structure Dataset and Learning Framework for End-to-End Ligand Binding Site Detection"

Predict protein-ligand and catalytic pockets and perform molecular docking of a specific ligand to each predicted pocket.

Quantum chemistry program executor and IO standardizer (QCSchema).

This package contains deep learning models and related scripts for RoseTTAFold

An open library to work with pharmacophores.

Parameter/topology editor and molecular simulator

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

Official repository for the Boltz biomolecular interaction models

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2