Python bindings for the TM-align algorithm and code for protein structure comparison developed by Zhang et al.

The Delaunay triangulation for PyTorch

Protein-protein interface quality estimation by deep graph learning

Making Protein folding accessible to all!

A tool for predicting cross-reactivity risk using immunopeptidomics databases

Peptide-MHC I binding affinity prediction

🐳 A collection of dockerfiles / docker settings I've been using so far.

Python interface to running command-line and web-based MHC binding predictors

A structure checker in python

A comprehensive library for computational molecular biology

Your AI second brain. Self-hostable. Get answers from the web or your docs. Build custom agents, schedule automations, do deep research. Turn any online or local LLM into your personal, autonomous …

GPT-based protein language model for PTM site prediction

Extension of ThermoMPNN for double mutant predictions

Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)

Plugin for folding sequences directly in PyMOL

A user-friendly library that brings familiar DataFrame-style operations to AnnData objects with a simple and expressive API.

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

📓 eLabFTW is the most popular open source electronic lab notebook for research labs.

This is the offical codebase to reproduce and use EVOLVEpro, a model for in silico directed evolution of protein activities using few-shot active learning.

Scripts to build a trimmed-down Windows 11 image.

Listing of papers about machine learning for proteins.

List of papers about Proteins Design using Deep Learning

A trainable PyTorch reproduction of AlphaFold 3.

PyTorch Extension Library of Optimized Graph Cluster Algorithms