====================== Interactive Tutorial ====================== To truly master ``ChemInformant``, we highly recommend using the interactive user manual. It's a live Jupyter Notebook environment hosted on Google Colab, designed to bridge the gap between theory and practice. **Click the badge below to launch the tutorial now:** .. image:: https://colab.research.google.com/assets/colab-badge.svg :target: https://colab.research.google.com/github/HzaCode/ChemInformant/blob/main/examples/ChemInformant_User_Manual_v1.0.ipynb :alt: Open in Colab -------------------- **Quick Start Guide** -------------------- To ensure the best experience and to save your progress, please follow these steps: **1. Save a Personal Copy** Once the notebook opens in Colab, immediately go to the menu and click **``File -> Save a copy in Drive``**. This creates a personal, editable copy in your own Google Drive. **2. Execute Cells in Order** The tutorial is designed to be followed sequentially. Run each code cell from top to bottom by clicking the "▶️" play button or using the shortcut ``Shift + Enter``. **3. Interact and Experiment** Don't hesitate to modify the code! Try different compound names, request other properties, and observe how the output changes. This is the best way to learn how to apply ``ChemInformant`` to your own work. -------------------------- **What You Will Learn** -------------------------- This hands-on manual covers the entire workflow, from installation to advanced data analysis. Specifically, you will learn to: * **Setup the Environment**: Install ``ChemInformant`` with all necessary extras and import required libraries in a single step. * **Master Core Functions**: Use the powerful ``get_properties`` function to retrieve data for multiple compounds and properties at once, directly into a Pandas DataFrame. * **Leverage the Convenience API**: Perform quick lookups for single properties like molecular weight, SMILES, or IUPAC names using simple, intuitive functions (e.g., ``get_weight()``, ``get_cas()``). * **Perform Batch Data Analysis**: Retrieve, clean, and analyze data for a list of common drugs, then visualize physicochemical properties like molecular weight distribution and lipophilicity. * **Apply Advanced Use Cases**: - **Drug-Likeness Assessment**: Implement and visualize Lipinski's Rule of Five to assess compounds. - **Machine Learning Clustering**: Use K-Means to cluster drugs based on their properties and visualize the results. * **Export Your Results**: Save your analysis into common formats like CSV, multi-sheet Excel files, and SMILES files for use in other cheminformatics software.