What's New?
Latest Updates in CCDC Software and Data
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 visualization, analysis, and extraction. Discover the latest updates in CCDC software and CSD data over the last 12 months.
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2024.3 CSD Software Update (December 2024). Enhanced Disorder Handling and Visualization, and Data for Semiconductor Research
This release includes:
- Enhanced disorder handling and visualization, allowing disordered structures to be analysed with a variety of Mercury tools
- New semiconductor data fields accessible via the CSD Python API
- Updates to the van der Waals radii for most atoms, resulting in changes to some calculations across the CSD software portfolio
- CSD-Discovery visualization improvements including ChemDraw compatibility via Hermes.
CSD Data Update (December 2024)
We are also pleased to present the latest data update to the Cambridge Structural Database (CSD).
The CSD now contains 1,308,545 unique structures and 1,341,400 entries of small molecule organic and metal-organic experimental crystal structures.
As ever, every structure originates from experimental work, reported in the literature, PhD theses, patents, or deposited directly into the database as a CSD Communication. Every structure is validated and curated by manual and automatic methods, to make it as accessible and usable as possible.
How to Get the Update
Desktop software and data updates can be applied by using the CCDC maintenance tool in the installation folder, or by selecting the Check for Updates option in any of the desktop tools.
If you are using software version 2022.3 or earlier, or if this is your first time installing CSD software, you will need to install the software from Downloads, and this download will contain the latest data update.
If you have problems installing the update, see this FAQ for more details and other options.
Please contact our support team if you have any questions about updating.
GOLD Integration with Cadence Molecular Sciences (OpenEye)’s Orion® Platform (September 2024).
We are pleased to announce the integration of our industry-validated Genetic Optimization for Ligand Docking (GOLD) software with Cadence Molecular Sciences (OpenEye)’s Orion platform.
This collaboration provides computational and medicinal chemists with a powerful new toolset to streamline and enhance their protein–ligand docking workflows on Cadence Molecular Sciences cloud-native Orion platform, a crucial step in pharmaceutical development.
CSD Data Update (September 2024).
We are pleased to present the latest data update to the Cambridge Structural Database (CSD).
This update of new structures from the past three months of data curation at the CCDC provides an additional 15,050 structures (15,774 new entries), bringing the total size of the CSD above 1.3 million structures.
How to Get the Update
All available software or data updates can be applied by using the CCDC maintenance tool during installation and selecting the Check for Updates option.
If you have any questions we’re happy to help – please contact our technical support team here.
On-Site WebCSD Update (August 2024).
This update includes new export capabilities for On-Site WebCSD:
- Export capabilities for single and multiple structures in CIF, mmCIF, mol, SDF, SMILES and mol2 formats on Postgres and in-house databases.
How to Get the Update
On-Site WebCSD users will need to go to the instructions on CCDC’s opensource GitHub repository:
- Download the release version, which can be found here.
- There will be a new step to download databases, since they are no longer stored in the docker image.
If you have any questions we’re happy to help – please contact our technical support team here.
2024.2 CSD Software Update (August 2024). PXRD Structure Matching and Optimization, Improved Simulated PXRD Patterns, and mmCIF Support in GOLD.
This release includes new powder optimization & matching algorithms based on AutoFIDEL, improvements to simulated powder diffraction patterns, scientific improvements across CSD-Materials, CSD-Particle and CSD-Theory, and additional mmCIF support:
- Implementation of PXRD Structure Matching & Optimization. This new functionality in the CSD Python API is based on the AutoFIDEL algorithms that match and optimize crystal structures based on experimental powder diffraction patterns.
- Improvements to Simulated PXRD Patterns. A number of bug fixes and improvements, including handling of different disorder assemblies in the pattern.
- GOLD now supports input files for proteins’ and ligands’ structures in mmCIF file format.
- When reading mmCIF formatted file, Hermes can display atom labels from authors’ items.
- All CSD-Core users will have access to the full version of CSD Editor, which will streamline the creation of in-house databases for academics by enabling them to load CIFs directly into CSD Editor.
- Scientific improvements across CSD-Materials, CSD-Particle and CSD-Theory – A variety of improvements to VisualHabit and the CSD Landscape Generator.
- Port the CSD Desktop Portfolio to Qt6.5.3 – although Qt is the framework we use for the GUI, this port also impacts our non-GUI products, such as the CSD Python API.
Important Changes to Supported Platforms
CentOS and RedHat 7 are now unsupported platforms. The CSD Portfolio will no longer function on these platforms starting with 2024.2 due to improvements to the underlying technologies that the CSD Portfolio uses. If you are using CentOS or RedHat 7, then do not upgrade past 2024.1. If this will cause you difficulties, please contact our support team to discuss further.
How to Get the Update
Desktop software and data updates can be applied by using the CCDC maintenance tool in the installation folder, or by selecting the Check for Updates option in any of the desktop tools.
If you are using software version 2022.3 or earlier, or if this is your first time installing CSD software, you will need to install the software from Downloads, and this download will contain the latest data update.
If you have problems installing the update, see this FAQ for more details and other options.
Please contact our support team if you have any questions about updating.
CSD Data Update (June 2024)
This update brings 14,415 new experimentally determined structures (15,351 new entries). It brings the total size of the Cambridge Structural Database to almost 1.29 million structures.
It also updates the CSD subsets (focused subsets on specific themes e.g. pharmaceuticals, pesticides, hydrates, polymorphs) and provides an additional Mogul data library for data-driven conformational analyses based on the latest data.
Learn more about the update in the blog here.
How to Get the Update
All available software or data updates can be applied by using the CCDC maintenance tool in the installation and selecting the Check for Updates option.
If you are using a previous software (version 2022.3 or earlier), or if this is your first time installing CSD software, you will need to install the software from the Downloads page here, and this download will contain the latest data update.
If you have problems installing the update, see this FAQ for more details and other options on installation.
Please contact our support team if you have any questions about updating.
On-Site WebCSD Update (April 2024).
This update unveils our new web platform, adds new structures, and brings additional security to the On-Site WebCSD portal:
- The first release of Lattice, the new web-based platform. Lattice will become the central hub bringing together our capabilities to unlock new structural science insights, all in a web browser with no need to install anything.
- A data update with nearly a year’s worth of new structures added.
- New login system, SSL by default (https://), databases are no longer stored in the docker image.
In addition, for CFC Members, Python prototypes will be available in a new library.
Lattice, our new web-based platform to unlock structural science insights.
How to Get the Update
On-Site WebCSD users will need to go to CCDC’s opensource GitHub repository here. The release version can be found here. From there instructions can be found in the readme on how to perform the installation or upgrade. There will be a new step to download databases. Please contact support@ccdc.cam.ac.uk to request a unique set of credentials.
This installation process only has to happen once, if you have questions or need support in setting up or using any of these features, contact our technical support team here.
2024.1 CSD Software Update (March 2024). Crystal Packing Similarity and Hydrogen Addition Improvements.
This release includes enhancements to the handling of structures with internal symmetry and hydrogen addition improvements:
How to Get the Update
Desktop software and data updates can be applied by using the CCDC maintenance tool in the installation folder, or by selecting the Check for Updates option in any of the desktop tools.
If you are using software version 2022.3 or earlier, or if this is your first time installing CSD software, you will need to install the software from Downloads, and this download will contain the latest data update.
If you have problems installing the update, see this FAQ for more details and other options.
Please contact our support team if you have any questions about updating.
CSD Data Update (March 2024). Beyond 1.25 Million.
We are pleased to announce the March 2024 data update of the Cambridge Structural Database (CSD) is now available. This data update adds 18,633 new experimentally determined structures (19,852 new entries) to the CSD and increases its total size to over 1.27 million structures (1.3 million entries).
This large collection of new structures further expands our knowledge of structural chemistry and its applications in materials science, drug development, and catalysis.
Interesting new structures include complexes with a plutonium–carbon double bond, a hexacationic imidazolium organic cage that shows promising iodine capture capability, and a biogenic crystal. Read the launch blog – Beyond 1.25 Million – The 2024 March Data Update – for more information on these structures and the other new additions.
How to Get the Update
All available software or data updates can be applied by using the CCDC maintenance tool in the installation and selecting the Check for Updates option.
If you are using a previous software (version 2022.3 or earlier), or if this is your first time installing CSD software, you will need to install the software from Downloads, and this download will contain the latest data update.
If you have problems installing the update, see this FAQ for more details and other options.
Please contact our support team if you have any questions about updating.
2023.3.1 CSD Software Update (January 2024)
Several bug fixes following the 2023.3 release last November.
How to Get the Update
All available software or data updates can be applied by using the CCDC maintenance tool in the installation and selecting the Check for Updates option.
If you are using a previous software (version 2022.3 or earlier), or if this is your first time installing CSD software, you will need to install the software from Downloads, and this download will contain the latest data update.
If you have problems installing the update, see this FAQ for more details and other options.
Please contact our support team if you have any questions about updating.