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  1. chemoinformatics chemoinformatics Public

    Jupyter Notebook 46 15

  2. PolySolSimulator PolySolSimulator Public

    Radonpy-based Tool for All-Atom Molecular Dynamics Simulations of Polymer-Solvent Systems

    Python 3

  3. AutoMDOptimizer AutoMDOptimizer Public

    AutoMDOptimizer is an automated tool for Molecular Dynamics simulations. Using a data-driven model, it predicts computational time and quality based on input parameters. The goal is to find efficie…

    Python

  4. ChemGE-Extended ChemGE-Extended Public

    Python

  5. Psi4Mate Psi4Mate Public

    Toolkit for running psi4

    Python

  6. tsudalab/Polymer-degradability-ranking tsudalab/Polymer-degradability-ranking Public

    Revealing Factors Influencing Polymer Degradation with Rank-based Machine Learning

    Python 6