The repository contains code for the project "Explain the uncertain: Stochastic Shapley Values for Gaussian Process Models"

Bokeh extensions to plot molecules easily

Research repository for diffusion based structure based drug design

Autoregressive fragment-based diffusion for target-aware ligand design

Benchmarking deep learning models generating molecules in 3D

Glycan Analysis and Glycoinformatics Library for Python

AlphaFold 3 inference pipeline.

Fully automated docking pipeline (can be run in distributed environments)

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

📐 Symmetry-corrected RMSD in Python

WebGL accelerated JavaScript molecular graphics library

Improved protein complex prediction with AlphaFold-multimer by denoising the MSA profile

Tutorial on AlphaFold for the Strasbourg Summer School in Chemoinformatics 2024

Code for training OCSVM models for agonist detection

LIT-AlphaFold is a modified version of AlphaFold developed in the Laboratoire d'Innovation Thérapeutique (LIT) at the University of Strasbourg.