CSD Python API

Programmatically Access Structural Chemistry Data in the Cambridge Structural Database (CSD) and Perform Custom, Repeatable Molecular Analyses

The CSD Python API (Application Programming Interface) is an advanced toolkit to carry out in-depth searching and chemical analyses of the chemistry data in the CSD.

Extending capabilities beyond CCDC desktop applications, develop your own automated workflows and analyses.

The CSD Python API is fully customizable. Perform large-scale analyses with absolute standardization, great for knowledge sharing.

Options include running an existing script, writing your own, or customizing a provided sample script (e.g. from the CSD GitHub repository). The CSD Python API also allows CSD integration into 3rd party software.


Benefit from Python

Python is the most widely adopted programming language and the most used in data science and cheminformatics.

Build dashboards and generate reports

Quickly generate standardized reports and results, with consistent results every time.

Traceable and reversible

Track changes to know when repository script edits were made and specifically what they were. Track back to how the data was generated — see the exact settings used in each analysis.

Get started easily

Use standard scripts to get started, then customize to your needs. Provide scripts to colleagues or share with the community easily in standard platforms like GitHub.

Read and write structural files

For example CIF, Mol2, XYZ, PDB — generate files for most common software.

Powerful search capabilities

Complex search on any parameters or combinations of parameters. Retrieve data and perform batch analyses. Create your own data subsets.

Describe the chemistry in an object oriented way

Ask deeper questions about structures using intuitive chemical nomenclature.

Multiple use cases

Plot data, perform statistical analyses, clean or manage data or create a wrapper for third party software.

Included in
  • CSD-Core
  • CSD-Discovery
  • CSD-Enterprise
  • CSD-Materials
  • CSD-Particle
  • CSD-Theory
  • Academic Research
  • Agrochemical
  • Crystallography
  • Pharmaceutical Software
Use Cases
  • Develop New Materials
  • Discover New Molecules
  • End-to-End Molecular Design
  • Manage CSP Landscapes
  • Search Known Small Molecules
  • Understand Particle Behaviour

Free learning module: Programmatic access to the CSD Python API

The CSD Python API can be used to control complex analysis processes, including automated workflows, and to integrate with your specialist routines. It enables you to create tailored scripts using the whole spectrum of CSD functionality to answer your targeted research questions or integrate access to crystal data and CSD functions seamlessly into 3rd party software.


Sample scripts can be found in the CCDC CSD GitHub Repo.

Learn how it works here.

The CSD Python API is pre-installed with your CSD installation. It can also be installed manually with conda packages provided, allowing you to decide what environment to install the CSD in.

Yes, on request and at an agreed rate, please contact us to discuss your requirements.

For beginners through to specific issues try realpython.com. For more in-depth explanations try geeksforgeeks.org.