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

WebGL accelerated JavaScript molecular graphics library

Official Repository for the Uni-Mol Series Methods

A deep learning framework for molecular docking

Deep Reinforcement Learning for de-novo Drug Design

🚂 Python API for Emma's Markov Model Algorithms 🚂

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.

Interface for AutoDock, molecule parameterization

MoleculeKit: Your favorite molecule manipulation kit

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

Graph-based molecule modeling toolkit for cheminformatics

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Fermi quantum chemistry program

Tinker: Software Tools for Molecular Design

Atoms In Molecules Neural Network Potential

A data set of 20 million calculated off-equilibrium conformations for organic molecules

🧬 An R package for visualizing molecular data in 3D

High-performance operations for neural network potentials

Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.