At CCDC we are passionate about delivering continuous improvements to our scientific software and data to ensure our users are able to harness the power of over one million structures in the CSD through effective visualisation, analysis and extraction. Discover the latest developments of the CCDC software suites over the last 12 months.

 

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 support@ccdc.cam.ac.uk 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

 

 

2020.3 CSD Release (December 2020)

 

Note: this update requires a full uninstall and re-install, you cannot apply an auto-update through the software

 

Data Updates

This release includes over 60,000 new structures which brings the total size of the CSD to just less than 1.1 million entries. This release also includes enhancements to 35,000 existing entries through our annual  CSD Improvements programme. Read more .

 

Launch of CSD-Core

We are renaming CSD-System to CSD-Core in this release to clarify the suite of products at the heart of the CSD Portfolio, which are of relevance to all areas of structural science. As part of this change, we are also making Hermes available to CSD-Core users as we recognise this as part of the core visualisation capabilities of the portfolio. Read more.

 

New IsoStar Groups

We have introduced a series of new functional groups in IsoStar which will allow users to map the intermolecular interaction geometry of a wider selection of the chemistry captured in the CSD. The new additions in the 2020.3 CSD Release include alkali metal ions as contact groups (from Li+ to Cs+), a series of selenium analogues of sulfur groups as central groups (8 new groups in total), and t wo additional triazole-based rings as central groups. Read more.

 

2020.2 CSD Release (September 2020)

 

This release includes the August 2020 data update which brings the total size of the CSD to over 1.08 million entries.

  • 12,694 new entries
  • 199 new entries that are part of the CSD Drug Subset. Read more.

 

CSD KNIME Component Collection

First release of our CSD KNIME Component Collection, this allows you to build custom workflows using CSD data and software within KNIME, without the need to write Python code. Read more.

 

CSD Drug, Pesticide & COVID-19 Subsets

We've introduced four new CSD subsets to help researchers investigate insights into particular categories of compounds. The 2020.2 CSD Release has extended the range of available subsets, with new lists of structures focused on drugs, pesticides and those structures that have been highlighted as being of interest in the fight against COVID-19. Read more.

 

2020.1.1 CSD Release (July 2020)

 

This release includes a few improvements to the CSD software portfolio.

We are including a fix regarding the performance of our 3D visualisers (including Mercury, Hermes, Mogul and CSD-CrossMiner) on the macOS platform which has been observed in the 2020.1 CSD Release. We are also fixing an issue with the Write to PDF function in ConQuest which we observed on the Windows platform only in the 2020.1 CSD Release.

 

CSD Data update (May 2020)

This data update brings the CSD to a total of 1,067,000 entries.

  • 10,697 new entries
  • 10 new Thorium structures
  • 1,457 new CSD Communications

Read more about this data release.

  

 

2020.1 CSD Release (April 2020)

 

Aromatics Analyser in CSD-Materials

  • The launch of the new Aromatics Analyser component in CSD-Materials, providing the ability to quickly and easily analyse the contribution of aromatic interactions to the stability of a crystal structure. This component is particularly effective when assessing pairs of crystal structures with the same hydrogen bonds, or with no hydrogen bonds at all. Read more.

CSD Pipeline Pilot Component Collection

  • First release of our CSD Pipeline Pilot Component Collection, this covers key capabilities for users to access CSD data and functionality through the popular workflow tool Pipeline Pilot including searching, model validation conformer generation and virtual screening. Read more.

Descriptors Module in the CSD Python API

  • We've greatly expanded the molecular descriptors available through the CSD Python API, we hope this expanded descriptor set is useful for our community to support on-going machine learning efforts generally, as well as those making direct use of CSD data. Read more.

New Portfolio Versioning

  • This release also introduces simpler versioning across the CSD Software Portfolio, to make it easier for our community, and our support conversations with you, we have introduced cross-portfolio versioning, so that it will be obvious which release each of your CSD products belongs to - in this case the 2020.1 CSD Release! Read more.

  

 

CSD Data Update (March 2020)

In the first data update of 2020 the CSD reached the total of 1,057,180 entries and 1,038,250 unique structures.

  • 23,006 new entries
  • 22,089 new unique structures
  • 2,633 new entries are CSD Communications
  • 12 new entries of electron diffraction data

Read more about this data release.

 

 

2020.0.1 CSD Release (February 2020)

This release includes a collection of smaller improvements to the CSD software portfolio.

A number of new molecular descriptors have now been made available within the descriptors module of the CSD Python API. We have made improvements to correct issues in certain user set-ups with Mercury on start-up, to ensure ConQuest can find CSD databases correctly and to ensure preferred orientation options can be seen in Mercury's Powder Pattern generation interface when appropriate. Fixes are also included for problems with DASH (when generating Z matrices) and with the command-line version of Mogul (used in some 3rd-party integrations to Mogul).

Please note that the command-line versions of Mogul and ConQuest (mogulbatch and cqbatch) are now deprecated and integration is recommended via the CSD Python API.

 

See details of older releases here:

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