Community-Maintained Version of mordred

Graph Neural Network Library for PyTorch

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361

Scoring of shape and ESP similarity with RDKit

NequIP is a code for building E(3)-equivariant interatomic potentials

A modular framework for neural networks with Euclidean symmetry

Benchmark datasets, data loaders, and evaluators for graph machine learning

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

The Julia Programming Language

MeCab-based Japanese Language Tokeniser optimised for Twitter Data

Kalman Filter book using Jupyter Notebook. Focuses on building intuition and experience, not formal proofs. Includes Kalman filters,extended Kalman filters, unscented Kalman filters, particle filte…

Code to load and fit dose response curves in a Bayesian inference framework