Python version of the amazing Reaction Mechanism Generator (RMG).
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Dec 22, 2024 - Python
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chemistry-discovery
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The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
python machine-learning neural-network chemistry cheminformatics chemistry-discovery math-physics nci-doe-collaboration-capability
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Dec 19, 2024 - Jupyter Notebook
Quantum Particle-in-a-Sandbox
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Nov 16, 2023 - Python
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