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Achievements

Achievement: Pull Sharkx2Achievement: Pair ExtraordinaireAchievement: Quickdraw

Achievements

Achievement: Pull Sharkx2Achievement: Pair ExtraordinaireAchievement: Quickdraw

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  1. quickice quickice Public

    A portable GUI application for generating ice structures, ice-water interfaces, hydrate systems, export to full GROMACS-ready format, providing an interface for basic GenIce2 functions with more fo…

    Python

  2. autoEnsmblDockMD autoEnsmblDockMD Public

    Scripts and experimental agent skill to automate a workflow of ensemble docking + MMPBSA

    Python

  3. 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

  4. EuL_scripts EuL_scripts Public

    Associated scripts for EuL projects with the JC STEM Lab of ChemProbes.

    Python

  5. cp-gsd-opencode cp-gsd-opencode Public

    Forked from rokicool/gsd-opencode

    GSD by TACHES OpenCode, Port by Roman, Adapted for Custom Permission Settings and Bash-only simple Installation

    Shell