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Building protein tools and AI Agents
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Building protein tools and AI Agents
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  1. CafChem CafChem Public

    Libraries/modules for the CafChem tools for computational chemistry/drug design.

    Jupyter Notebook 1

  2. CafChemTeach CafChemTeach Public

    Notebooks and such to the Module Python, Machine Learning and AI for Chemistry

    Jupyter Notebook 1

  3. MoDrAg MoDrAg Public

    A modular drug-design AI Agent

    Python

  4. UMADock UMADock Public

    Docking molecules in protein binding sites using Meta's UMA MLIP as the energy scoring function. Also runs with an AI Agent.

    Jupyter Notebook

  5. CafChemQuantum CafChemQuantum Public

    Quantum Computing practice / teaching code in Q#, Qiskit and Cirq

    Q#

  6. Gaussian16-Scripts-and-Functions Gaussian16-Scripts-and-Functions Public

    Useful bash functions and scripts for running Gaussian 16 on Linux

    Shell 4