Toolbox for molecular animations in Blender, powered by Geometry Nodes.
WebGL accelerated JavaScript molecular graphics library
A deep learning framework for molecular docking
Official Repository for the Uni-Mol Series Methods
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 m...
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (...
MoleculeKit: Your favorite molecule manipulation kit
Graph-based molecule modeling toolkit for cheminformatics
Clapeyron provides a framework for the development and use of fluid-ther...
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction b...
Fermi quantum chemistry program
Tinker: Software Tools for Molecular Design
A data set of 20 million calculated off-equilibrium conformations for or...