Jonas Verhellen's starred repositories
devika
Devika is an Agentic AI Software Engineer that can understand high-level human instructions, break them down into steps, research relevant information, and write code to achieve the given objective. Devika aims to be a competitive open-source alternative to Devin by Cognition AI.
beautiful-docs
Pointers to useful, well-written, and otherwise beautiful documentation.
FriendsDontLetFriends
Friends don't let friends make certain types of data visualization - What are they and why are they bad.
the-turing-way
Host repository for The Turing Way: a how to guide for reproducible data science
practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
sphinx-autodoc-typehints
Type hints support for the Sphinx autodoc extension
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
torchmd-net
Training neural network potentials
DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
posebusters
Plausibility checks for generated molecule poses.
protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
awesome-denovo-papers
Awesome De novo drugs design papers
awesome-docking
An awesome & curated list of docking papers
SMILES-RNN
Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation