A simple molecular dynamics code for a Lennard-Jones system written in Python

QupepFold is a small, research-oriented toolkit that turns short amino-acid sequences into quantum bitstring encodings, optimizes them with a CVaR-VQE routine, and exports 3D PDB files

gpu implementation mopac

"DeepCode: Open Agentic Coding (Paper2Code & Text2Web & Text2Backend)"

A meticulously curated resource list focused on computational methods for drug discovery.

A growing collection of bioinformatics tutorials, project guides, tools, and articles I’ve developed to make bioinformatics more accessible.

BRAID is a department within Genentech dedicated to advancing biological and clinical sciences through artificial intelligence.

Slides + Iframe = sliFrame

[WIP] Resources for AI engineers. Also contains supporting materials for the book AI Engineering (Chip Huyen, 2025)

🏆 A ranked list of awesome machine learning Python libraries. Updated weekly.

ai_in_chemistry_workshop

High accuracy RAG for answering questions from scientific documents with citations

Distribute and run LLMs with a single file.

fpocket is a very fast open source protein pocket detection algorithm

Understanding Deep Learning - Simon J.D. Prince

https://grasp.ufv.br/

Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

Lazy Predict help build a lot of basic models without much code and helps understand which models works better without any parameter tuning

Ready to use data science templates, organized by tools to jumpstart your projects and data products in minutes. 😎 published by the Naas community.

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages i…

🔥 A series of code examples for all sorts of machine learning tasks and applications.

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.