LLM agents built for control. Designed for real-world use. Deployed in minutes.

Fair-code workflow automation platform with native AI capabilities. Combine visual building with custom code, self-host or cloud, 400+ integrations.

The ultimate Python library in building OAuth, OpenID Connect clients and servers. JWS, JWE, JWK, JWA, JWT included.

A collection of small scripts that are useful for Enerzyme

An open-source AI agent that brings the power of Gemini directly into your terminal.

Jupyter Notebooks-as-a-Service platform designed for Interactive Deep Learning Training (IDLT) workloads.

Next generation machine learning force field on enzymatic catalysis

SeQuant: Symbolic Algebra of Tensors over Operators and Scalars

A Python module to simplify the rendering of cube files

Materials for OpenFF's talk at the 2025 North American RDKit UGM

A Graph Neural Network for molecular property prediction with four levels of Interpretability.

Data generation and submission scripts for the QCArchive ecosystem.

Testing GenAI Applications Workshop

Hierarchical Generation of Molecular Graphs using Structural Motifs

Read chromatography and mass spectrometry binary files.

Materials for the virtual 2024 MDAnalysis IMD streaming workshop.

AlphaFold 3 inference pipeline.

Implement a ChatGPT-like LLM in PyTorch from scratch, step by step

ai_in_chemistry_workshop

A simple cube file viewer based on pythreejs

Automatically turn your SQLalchemy Data Models into a Nice SVG Diagram

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real …

BitBIRCH clustering algorithm

Implementations of the AWSEM and DCA frustratometers in python.

Tutorials to learn how to work with the RDKit

Molecular and crystal electromagnetic properties

A series of jupyter notebooks to help chemistry students learn python for analytical chemistry

Explore machine learning and data science with Codespaces

Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.