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Agentic VMD Visualizer

A natural language interface for VMD (Visual Molecular Dynamics). Upload a PDB file, describe a visualization in plain English, and get a rendered image — no Tcl scripting required.

How it works

  1. User uploads a PDB file and enters a natural language prompt
  2. An LLM (GPT-4o via OpenRouter) converts the prompt into a VMD Tcl script
  3. VMD runs headlessly to render the scene using TachyonInternal
  4. A PNG is returned and displayed in the UI

The Streamlit frontend also exposes the generated Tcl script in an editable text area, so users can tweak and re-render without re-prompting.

Example

Prompt: Color chain A red in ribbon representation, hide everything else

Generated Tcl:

delrep 0 top
color Display Background white
axes location Off
display depthcue off
mol addrep top
mol modstyle 0 top NewRibbons
mol modcolor 0 top ColorID 1
mol modselect 0 top "chain A"

Setup

Requirements:

  • VMD installed at /Applications/VMD.app/ (macOS ARM64)
  • Python 3.9+
  • An Anthropic API key

Install dependencies:

pip install fastapi uvicorn anthropic pillow streamlit requests python-multipart

Set environment variable:

cp .env.example .env
# edit .env and add your Anthropic key
export ANTHROPIC_API_KEY=sk-ant-...

Running

Start the FastAPI backend:

uvicorn main:app --reload

Start the Streamlit frontend (separate terminal):

streamlit run streamlit_app.py

Then open http://localhost:8501 and upload a PDB file.

Test the backend directly:

curl -X POST "http://127.0.0.1:8000/vmd/run" \
  -F "prompt=Color chain A red in ribbon representation and hide everything else" \
  -F "pdb_file=@A1B1.pdb"

API endpoints

Endpoint Description
POST /vmd/run Natural language prompt + PDB → rendered PNG URL
POST /vmd/run-tcl Raw Tcl script + PDB → rendered PNG URL
GET /static/<filename> Serve rendered images