Jonas-Verhellen

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

solara

A Pure Python, React-style Framework for Scaling Your Jupyter and Web Apps

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

sphinx-autodoc-typehints

Type hints support for the Sphinx autodoc extension

qml

Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.

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

exmol

Explainer for black box models that predict molecule properties

propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

LiGAN

Deep generative models of 3D grids for structure-based drug discovery

posebusters

Plausibility checks for generated molecule poses.

DockQ

DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models

geom

GEOM: Energy-annotated molecular conformations

Umol

Protein-ligand structure prediction

BAT.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.

nablaDFT

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

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

safe

A single model for all your molecular design tasks

awesome-docking

An awesome & curated list of docking papers

alphafold2rave

lightweight-registration

awesome-bayesian-optimization

SMILES-RNN

Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation