OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Des...
List of molecular design using Generative AI and Deep Learning
Molecular Processing Made Easy.
Interaction Fingerprints for protein-ligand complexes and more
A Euclidean diffusion model for structure-based drug design.
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Lin...
Jupyter Dock is a set of Jupyter Notebooks for performing molecular dock...
AI molecular design tool for de novo design, scaffold hopping, R-group r...
The official implementation of 3D Equivariant Diffusion for Target-Aware...
Readings for "A Unified View of Relational Deep Learning for Drug Pair S...
We would like to maintain a list of resources which aim to solve molecul...
The Biochemical Algorithms Library
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs",...
Lo-Hi Splitter for Modern Splits of Molecular Datasets