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README.md

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@@ -14,14 +14,20 @@ This application helps researchers analyze GNPS (Global Natural Products Social
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- **Sankey Diagrams** - Flow visualization of metabolite classifications
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- **GNPS Integration** - Direct access via Task ID or file upload
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## 🌐 Live App
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Access the app online at: **https://gnpsrdd.streamlit.app/**
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## Installation
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### Requirements
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- Python 3.11+
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- pip
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### Setup
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## Local Development
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To run the app locally:
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```bash
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# Clone the repository
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# Install dependencies
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pip install -r requirements.txt
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```
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## Running the App
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```bash
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# Run the app
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streamlit run Home.py
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```
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- Visualize metabolite classification flows
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- Track ontology hierarchies
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## Project Structure
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```
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gnps_rdd_app/
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├── Home.py # Main entry point
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├── pages/ # Streamlit pages
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│ ├── 01_Create_RDD_Count_Table.py
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│ ├── 02_Visualizations.py
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│ ├── 03_PCA_Analysis.py
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│ ├── 04_Sankey_Diagram.py
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│ └── 05_How_to_Use.py
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├── src/ # Core modules
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│ ├── RDDcounts.py # RDD analysis class
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│ ├── utils.py # Utility functions
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│ ├── analysis.py # PCA and statistics
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│ ├── visualization.py # Plotting functions
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│ └── state_helpers.py # Session state management
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├── data/ # Demo data files
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├── tests/ # Test suite
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└── requirements.txt # Python dependencies
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```
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## Testing
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make format
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```
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See [README_TESTING.md](README_TESTING.md) for more details.
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## Development
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## License
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MIT License - see [LICENSE](LICENSE) for details
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Apache license 2.0
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## Citation
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For questions or issues, please open a GitHub issue.
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## Acknowledgments
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- GNPS team for the molecular networking platform
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- Wang Bioinformatics Lab for the GNPSDataPackage

README_TESTING.md

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