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  1. ipy_JSME_SMARTS-pattern-search ipy_JSME_SMARTS-pattern-search Public

    A simple demo of using RDKit to highlight a custom set of substructures in a query molecule. List of substructures can be provided in a file uploaded by the user. Query molecule is drawn by the use…

    Jupyter Notebook

  2. MD-zero MD-zero Public

    Collection of educational materials and project files prepared for my teaching duties since I have started learning to do molecular modelling, in particular molecular dynamics (MD) simulation. Incl…

    Python