2021 CSD Releases

Here you can find the CSD data updates and software releases from 2021.



For the most current release check the What's New page.

2021.3 CSD Release (December 2021)

This release has a host of changes and new features, including changes to subsets, SMARTS and SMILES, structure editing, licence management and brand new functionality for CSD-Theory users.

This release requires a full uninstall and re-install, you cannot apply an auto-update through the software.

To obtain the new installers, please go to CSDS downloads here and enter your customer number and activation code.


DASH is now open source:

The software to solve crystal structures from powder diffraction data, DASH is now open source. To continue using it you will need to download and install from GitHub – and note that old versions will stop working in March 2022. Learn more here.


CSD Landscape Generator:

This new tool is available for CSD-Theory users. It quickly generates a solid form landscape of possible crystal structures from a 1D, 2D or 3D input – all based on empirical data from the CSD.

Learn more in our blog.



New subsets are available to help you filter the data that matters most to you, and the accessibility of subsets is improved.

Learn more in our blog.



There are several changes to how we handle SMARTS and SMILES, making it easier than ever for cheminformatics teams to work with the CSD, Mercury and the CSD Python API.

Learn more about what’s changed in our blog.


Licence Portal:

Licence holders can now view and manage their activations directly on our website.

Visit the licence portal here, or learn more about it in our blog here.


Structure Editing:

Users of free Mercury in CSD-Community can now edit structures automatically or manually. Users of full licence Mercury in CSD-Core and above can edit covalent bond distances, giving you greater control over disordered structures and complex coordination chemistries.

Learn more in our blog here.


December 2021 CSD data update:

Alongside the software updates, we’ve added new structures and made improvements to existing entries, to help you advance structural science with empirical data.

Learn more in our blog.


Get the 2021.3 CSD update:

To get the 2021.3 update you must perform a full uninstall and re-install, you cannot apply an auto-update through the software.

To obtain the new installers, please go to CSDS downloads here and enter your customer number and activation code.

2021.2 CSD Release (September 2021)

This release includes updates to CSD-CrossMiner and a new tool for solid form risk assessment; Hydrogen Bond Statistics.

Learn more in this 2-minute preview video:


CSD-Discovery: CSD-CrossMiner user experience:

We have now included CSD-CrossMiner within the main CSD Portfolio so you can enjoy all our tools within a single installation, as well as improving the usability and search flexibility of CSD-CrossMiner. Learn more in our blog.


CSD-Materials: New Hydrogen Bond Statistics component:

We have introduced a new component in Mercury, and the CSD Python API, delivering Mogul-like functionality for hydrogen bonds. This allows users to assess the stability of a given crystal structure by analysing the usual- or unusual-ness of the observed hydrogen bonds in the context of the million+ crystal structures in the CSD. Learn more in our blog.

CSD Data update: September 2021

This data update brings you 16,688 new structures (17,283 new entries), including over 300 new entries generated from hardcopy data either from publications or directly deposited by authors. Learn more including how to get the update in our blog here.

CSD Sketcher v1.0 (August 2021)

We’re pleased to launch the first full version of CSD Sketcher, our purpose built sketcher to enable better database searching in WebCSD.

Learn more in our blog – including how we incorporated your feedback.

Try the CSD Sketcher for yourself here – and leave your feedback in the short survey to shape future developments.

2021.1 CSD Release (July 2021)

This release includes several new features in CSD-Discovery to improve ligand preparation and docking.



Enhanced Docking in the CSD Python API:

A much more complete range of docking capabilities are now accessible in the CSD Python API.

Read the blog for more detail or join us at the What’s Up webinar on 22nd July to learn more.


SMILES to 3D Structure Generation:

You can now generate 3D molecular structures from SMILES strings in the CSD Python API, based on the wealth of knowledge in the CSD. Read our blog for more detail.


GOLD virtual screening on High Performance Clusters (HPC):

Allowing virtual screening or high-throughput docking powered by clusters instead of cloud resource. Read our blog for more detail.


How to install the update:

  • You should see a prompt when opening Mercury, Hermes or CSD-CrossMiner that a software update is available.

  • You can also click “Help” then “Check for Updates” in Mercury, Hermes or CSD-CrossMiner, or check this page for the latest update installers to update a 2020.3 installation.

  • To install 2021.1 from scratch, request installer downloads from from this page.

  • If you don’t have permission to make updates on your computer ask your local system administrator to help.


CSD Data update: May 2021

This data update brings you 17,004 new structures (17,651 new entries), along with over 390 associated melting points, 640 polymorphs, 15,000 crystal colours and habits. This continues to increase the collective knowledge and insights which can be extracted from the database.

Learn more and how to update here.

CSD-Theory Release (April 2021)

We are pleased to announce the launch of a new suite: CSD-Theory – bring clarity to your crystal structure prediction landscapes.

This first release of CSD-Theory allows you to search, display and analyse crystal structure prediction data through a web-based platform and the API.

Please note this is not included in the CSD-Enterprise package – see more here.

Learn more in this 2-minute preview video:

CSD-Editor Release (March 2021)

This update to CSD-Editor makes it compatible with the latest CSD database schemas.

If you need assistance in updating please email  and we’ll be happy to help.

2020.3.1 CSD Release (March 2021)

This maintenance release, only applicable to macOS users, provides full support for our portfolio on macOS 11.0 (Big Sur). Learn more in the FAQ here.

Download the update here.


CSD Data update (February 2021)

This data update brings you 20,058 new structures (20,698 new entries) and increasing the total size of the CSD to over 1.1 million structures. This update also enables us to explore more structures associated with thesis publications, with over 400 of these entries in the CSD.

Read more and learn how to update