CDPL Python Tutorial


Please install CDPKit before proceeding with the tutorial. Detailed installation instructions can be found in section Installing CDPKit.

Welcome to the “Getting Started with Python” tutorial! If you’re familiar with cheminformatics libraries like RDKit, you’ll find that CDPKit offers a unique set of tools and a feature-rich software development library that can take your computational drug design projects to new heights.

The Chemical Data Processing Library (CDPL) serves as the basis for CDPKit’s own applications and provides powerful basic functionality for the development of advanced drug discovery applications. Whether you’re a researcher, a student, or an industry professional, this tutorial aims to introduce the basic concepts and functionalities of CDPKit, enabling you to harness its full potential.

In the subsequent sections, we’ll walk you through the foundational concepts and dive into practical applications with hands-on examples. By the end, you’ll be well-equipped to incorporate CDPKit into your workflow and start crafting effective drug design solutions using Python.


For a detailed description of a particular function, method or class please visit the CDPL Python API Documentation pages. There is also a a powerful search tool on the top right corner of the page that you can use to find particular functions or modules within the documentation.

So, grab a coffee (or tea) and let’s embark on this exciting journey into the realm of computational drug design with CDPKit!