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1. quickice quickice Public

   Condition-based ice structure candidate generation from thermodynamic conditions (temperature and pressure). An experimental mini vibe coding project.

   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

   JavaScript