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1. rdkit rdkit Public

   Forked from rdkit/rdkit

   The official sources for the RDKit library

   HTML 1

2. Chemo_TA Chemo_TA Public

   This is chemometric course repository for interaction with students

   Python 1

3. rdkit/rdkit rdkit/rdkit Public

   The official sources for the RDKit library

   HTML 3.5k 1k

4. numba numba Public

   Forked from numba/numba

   NumPy aware dynamic Python compiler using LLVM

   Python

5. 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