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.

 

 

 

WebCSD Update (May 2022)

This update extends the capabilities of CSD-Theory web—our platform for searching, viewing and analysing crystal structure prediction landscapes.

We have introduced a visual overview of structural similarity across low energy structures in each landscape, as well as quantitative reporting of any close structural similarity matches for each predicted structure. This release also introduces the ability to upload an experimental PXRD pattern to look for matches to any predicted structures in a landscape. Please note that CSD-Theory is not included in the CSD-Enterprise package.

Learn more about CSD-Theory here.

 

2022.1 CSD Release (March 2022)

We're pleased to announce our first desktop software update of 2022 is out now. This update brings a host of bug fixes:

  • Bug fixes in CSD-CrossMiner, our tool for pharmacophore search and data-mining to generate scaffold hops in drug design.
  • Significant performance improvements in Full Interaction Maps (FIMs) and SuperStar. These components are on average two times faster, and we have added multi-threading capabilities, plus a progress bar in Mercury to see how your FIMs analysis is progressing.
  • Some changes to the CSD-Theory Python API.

To install the update, use the auto-update mechanism in Mercury, or download the CSD here.

If you have problems installing the update, see our FAQ here for more details and other options.

Note: there is a known issue when installing updates on CentOS 7 and Ubuntu 18.04. Please see this FAQ to overcome this.

If you have any questions about updating, contact our support team here.

 

CSD Data update (March 2022)

This data update brings you 18,119 new structures (19,425 new entries), and also includes three new subsets further classifying the metal-organic framework (MOF) subset into subgroups based on the dimensionality of the framework. Learn more about the March 2022 CSD data update in our blog here.

To get the update, use the auto-update function in Mercury, or download the CSD here. If you have any questions about updating, contact our support team here.

If you have problems installing the update, see our FAQ for more details and other options.

 

WebCSD and CSD-Theory Web updates (February 2022)

This update brings a new 3D visualizer to WebCSD. We have replaced the JSMol visualizer with a new NGL visualizer, which brings improved performance—particularly for larger structures. It also allows hit highlighting; when you search for a substructure, the matching part of the structure is now highlighted in the viewer. This option also allows us to add more features in the future.

You do not need to perform any installation to get these changes, they will be visible next time you access WebCSD here.

CSD-Theory web has also been improved and extended, for searching, viewing and analysing crystal structure prediction landscapes. A range of improvements have been made to this crystal structure prediction software, including 3D graphs, automatic matching across predicted and experimental structures, and automatic reports on your CSP landscape. Please note that CSD-Theory is not included in the CSD-Enterprise package. Learn more about CSD-Theory here.

See the changes to CSD-Theory web in this short video:

 

 


 

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