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:

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.