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1. grimme-lab/CENSO grimme-lab/CENSO Public

   CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

   Python 33 16

2. grimme-lab/MindlessGen grimme-lab/MindlessGen Public

   Mindless molecule generator in a Python package.

   Python 39 5

3. grimme-lab/multicharge grimme-lab/multicharge Public

   Electronegativity equilibration model for atomic partial charges

   Fortran 22 19

4. jupyter-interpreter-mcp jupyter-interpreter-mcp Public

   Serving access to a JupyterHub as code interpreter sandbox for LLMs using MCP.

   Python