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1. rdkit rdkit Public

   Forked from rdkit/rdkit

   The official sources for the RDKit library

   HTML

2. rdkit/rdkit rdkit/rdkit Public

   The official sources for the RDKit library

   HTML 3.5k 1k

3. 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

4. Chemo_TA Chemo_TA Public

   This is chemometric course repository for interaction with students

   Python 1

5. chemotools chemotools Public

   Forked from paucablop/chemotools

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

   Python