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To run the provided Python script using Streamlit, follow these steps:
1. Set Up Your Environment
Clone the repo
Create anaconda environment enable
run the command
pip install -r requirements.txt
Note: RDKit might require a specific installation process, especially on certain operating systems. Ensure you follow the official RDKit installation guidelines.
### 2. Prepare Your Script
`.
- Ensure that the model file (`lipophilicity_openvino.xml`) is accessible at the specified path in your script or update the `model_path` variable to the correct path where your model is stored.
### 3. Run the Streamlit App
- Open a terminal or command prompt.
- Navigate to the directory where your script is located.
- Run the script using Streamlit. For example, if your file is named `lipophilicity_app.py`, you would run:
```bash
streamlit run app.py
Streamlit will start a local web server and provide you with a URL (usually https://localhost:8501).
4. Interact with the App
Open the provided URL in a web browser.
You'll see the Streamlit interface with the title "Lipophilicity Prediction App".
Use the dropdown menu to select a SMILES string.
Click the 'Predict Lipophilicity' button to see the prediction and the visual representation of the molecule.
Additional Considerations
Ensure that your environment supports all the necessary libraries and dependencies. For example, RDKit and OpenVINO have specific requirements for installation.
If you plan to share this app or deploy it, consider using Streamlit sharing or another cloud service that supports Python and the required libraries.
Be mindful of the computational resources required for running the model, especially if deploying this app for broader use.
Running a Streamlit app is generally straightforward and provides a powerful way to create interactive data appl