Latest CSD Data and Software Release (November 2025)

We’re excited to share the latest CSD Data and Software release, featuring innovative tools and functionalities designed for our users.

The CSD Data update contains 1,413,222 entries (1,374,731 structures), with 46% organic and 54% metal-organic structures. 

The database has been further enhanced with important new fields, searchable in the CSD Python API and visible in Mercury. These fields include wavelength, resolution, Flack parameter and data availability.

The CSD Software update includes:

• Interaction networks, which allow users to find and visualize Periodic Bond Chains within a structure.
• PXRD Optimize functionality.
• Enhanced support of mmCIF files in our tools. GOLD can now produce output files in mmCIF.
• New prototype Python scripts.

Webinar: New tools and functionalities from the latest CSD Data and Software Release

Date: 22nd January 2026 at 16:00 (GMT)

Register

During this webinar, we will demonstrate the new tools and features introduced in the 2025.3 software release, focusing on interaction analysis, hydrogen bond propensity, and void network.

Free Virtual Workshops - 14th and 28th April, 12th May 2026

We’re excited to announce the dates for our first series of free virtual workshops in 2026! Get ready for insightful sessions, discover new tools, and connect with a global community.

Stay tuned — more details coming soon!

New Training Video: How to Select Atoms by SMARTS in Mercury!

Learn how to select atoms using SMARTS in Mercury by watching this 2-minute video.

You’ll learn how to:

✔️ Open Mercury and load a CSD structure.
✔️ Select a substructure using SMARTS.
✔️ Specify stereochemical configuration.