Molecular Processing Made Easy.
Deep Reinforcement Learning for de-novo Drug Design
Allegro is an open-source code for building highly scalable and accurate...
HTMD: Programming Environment for Molecular Discovery
Jupyter Dock is a set of Jupyter Notebooks for performing molecular dock...
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
AI molecular design tool for de novo design, scaffold hopping, R-group r...
P2Rank: Protein-ligand binding site prediction tool based on machine lea...
EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
Deep generative models of 3D grids for structure-based drug discovery
MoleculeKit: Your favorite molecule manipulation kit
The Ersilia Model Hub, a repository of AI/ML models for infectious and n...
A tensorflow.keras generative neural network for de novo drug design, fi...
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer ...
Merging, linking and placing compounds by stitching bound compounds toge...