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.
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CSD Data Update (November 2022)
This update brings 8,256 new experimentally determined crystal structures (8,638 new entries). This brings the total size of the CSD to 1,195,731 unique structures (1,222,711 CSD entries).
It also brings you two new subsets, to help focus your search results to find entries most appropriate for your research. The minimal disorder subset and the significant disorder subset can be accessed through the menu in ConQuest, Mercury or in the CSD Python API.
2022.3 CSD Release (November 2022)
This software update includes a host of improvements to existing features, plus support for Python 3.9, and a new way to calculate particle shape in CSD-Particle.
Note: this release only requires an update, not a full uninstall and reinstall.
A full uninstall and reinstall will be required in early 2023 for the final time as we update our install experience.
All academic users with a full licence, and user with CSD-Materials access, will see usability improvements to our hydrogen bond propensity component. These changes allow you to assess more complex systems, obtain new more advanced results, and customize the results view. Learn more about our hydrogen bonding analysis tools here.
Several other features in CSD-Materials have been updated to improve usability.
The molecular complementarity component has also been updated, and new guidelines on the types of systems this is compatible with have been released. Learn more about the molecular complementarity updates here.
CSD Python API
The CSD Python API now supports Python 3.9, with 3.7 still the default. The installation of the CSD Python API has been improved and simplified too.
Not using the CSD Python API yet? It lets you make fully repeatable, custom analyses. See what it can do and get started with pre-made scripts here.
All academic users with a full licence, and users with CSD-Particle access, can now access a new way to calculate particle shape. The new VisualHabit component in Mercury allows you to calculate and visualize the attachment energy morphology, visualize individual intermolecular interaction energies (synthons), and provide information about the surface energies of the predicted morphology.
WebCSD Update (November 2022)
This update makes 3D searching possible online, via WebCSD for public CSD data, and via On-Site WebCSD and CSD-Theory Web for proprietary commercial experimental and predicted structural data.
If you use public WebCSD, you do not need to perform any updates — the features will be visible next time you log in.
If you use On-Site WebCSD to search and manage your proprietary commercial structural data, you will need to contact our support team to request credentials and perform an installation. After this the 3D searching features, along with user permission features, will be available.
CSD Data Update (September 2022)
This data update brings you 15,538 new organic and metal-organic experimentally determined structures (16,731 new entries) and increases the total size of the CSD to over 1.21 million. Learn more about the September 2022 CSD data update in our blog here.
2022.2 CSD Release (July 2022)
In this release we are pleased to present brand new features to analyse particles, as well as improvements to how SMARTS are handled in the CSD software.
CSD-Particle is a new suite to analyse the mechanical and chemical properties of crystalline particles. With this, formulation decisions can be guided, and manufacturing bottlenecks caused by issues in tabletability, wettability, flow, or sticking can be identified.
In CSD-Particle you can predict particle facets, visualize surface chemistry, charge, topology, and interactions, identify potential slip planes, determine H-bond dimensionality, quantify surface chemistry and topology, and more.
Visualization of surface chemistry, just one function possible with CSD-Particle. Learn more in the 2-min video here.
CSD-Particle is available to all academic users with a CSD-Enterprise licence. Industrial users should contact us to request a demo or trial.
SMARTS updates have been made, allowing the use of recursive and dot-disconnect SMARTS in the CSD Python API, Mercury, and Hermes. There is also now full implementation of atom conditionals, and variable bond conditions are supported. These changes allow for the automation of large numbers of queries, as well as making it possible to do more complex searches not currently possible in ConQuest.
These updates are available to all users with a paid CSD licence.
To update from 2022.1 or 2021.3, use the auto-update mechanism in Mercury or Hermes. Alternatively you can download installers here.
CSD Data update (June 2022)
This data update brings you 15,450 new experimentally determined structures (15,998 new entries) bringing the total CSD to almost 1.2 million entries.
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.
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 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.
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 CSD-Theory, including introducing 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: