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Eclipse SUMO is an open source, highly portable, microscopic and continuous traffic simulation package designed to handle large networks. It allows for intermodal simulation including pedestrians and comes with a large set of tools for scenario creation.
Biological foundation modeling from molecular to genome scale
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Scientific workflow engine designed for simplicity & scalability. Trivially transition between one off use cases to massive scale production environments
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
A Go package for engineering organisms.
Universal SKILL.md catalog for research workflows: literature review, research design, project memory, manuscript writing, and cross-agent delegation for Claude Code, Codex, Gemini, Cursor, OpenClaw, and generic AI clients.
Molecular Processing Made Easy.
Generative biopolymer design with rich conditioning.
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
Official repository for the ProteinGym benchmarks
Simulation for spacecraft attitude control system analysis and design
The TiGL Geometry Library to process aircraft geometries in pre-design.
The Complete Street Rule for ArcGIS CityEngine is a scenario oriented design tool intended to enable users to quickly create procedurally generated multimodal streets.
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
A powerful and intuitive .NET library for defining, filtering, transforming, and scheduling instant and period timelines.
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
Qurry (was) a prototype for a functional quantum programming language. It incorporated many aspects of functional programming (Haskell, Clojure), but also took standard design philosophies from C++, Python, and other "traditional" languages. [category: quantum]
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
In this course your students will learn the fundamentals of Swift 3 programming, using Geometry as their context for learning. The style of this course mimic "Logo", which is an educational programming language designed in 1967 by Daniel Borrow, Wally Feurzeig, Seymour Papert and Cynthia Soloman.
Java reimplementation of Python's scikit-learn with behavioral compatibility, numerical accuracy, and idiomatic Java design