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Lists (3)
Starred repositories
torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inverse design and representation learning.
Badges for your personal developer branding, profile, and projects.
Things to do after installing Fedora 42
Implementations of different GNNs from scratch for chemists
Official Implementation of "Affordable AI Assistants with Knowledge Graph of Thoughts"
Model Context Protocol Servers
A template for Python packages. Developed by the @quantum-accelerators
FastAPI microservice intended to demonstrate a Clean Architecture in modern Python
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
Resources, Code, and Other things I use to teach Cheminformatics.
Deep learning for molecules and materials book
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
RooCodeInc / Roo-Code
Forked from cline/clineRoo Code (prev. Roo Cline) gives you a whole dev team of AI agents in your code editor.
Matplotlib styles for scientific plotting
RDKit related blog posts, notebooks, and data.
Fast Open-Source Search & Clustering engine × for Vectors & Arbitrary Objects × in C++, C, Python, JavaScript, Rust, Java, Objective-C, Swift, C#, GoLang, and Wolfram 🔍
A Python client for the Neo4j Graph Data Science (GDS) library
MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
Python library for calling Cytoscape Automation via CyREST
An online drag-and-drop editor to easily build READMEs
An awesome README template to jumpstart your projects!
An example of using uv in Docker images