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1. rdkit rdkit Public

   Forked from rdkit/rdkit

   The official sources for the RDKit library

   HTML

2. molecular_dynamics_GPU_acceleration molecular_dynamics_GPU_acceleration Public

   A minimal Molecular Dynamics simulator accelerated with Numba CUDA. Simulates 2D particles with simple pairwise forces and Velocity Verlet integration. Includes CPU vs GPU benchmarks to demonstrate…

   Python

3. rdkit-rag rdkit-rag Public

   rdkit-rag is a local-first RAG tool for exploring the RDKit codebase. It indexes and embeds RDKit source code and docs, retrieves relevant fragments via cosine similarity, and uses a local Ollama m…

   Python

4. chemotools chemotools Public

   Forked from paucablop/chemotools

   The scikit-learn-native foundation package for chemometrics 🧪 🤖

   Python