• Image of Peter Wood

    2019 CSD Release: A New Beginning

    This release marks the beginning of a new chapter in the history of the Cambridge Structural Database (CSD). We have just completed a multi-year software development project to replace the search engine at the heart of our well-known search program ConQuest. This not only brings into alignment the search functionality behind ConQuest, Mercury, WebCSD and the CSD Python API, but it enables much more flexible, dynamic and advanced searching of the CSD in the future.

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    Does publication source affect structure quality?

    In recent years the world of scientific publishing has seen an increased interest in the data behind scientific articles and in publishing this data, sometimes without the article at all.  This can be seen in the rise of data journals and databases.  For many years the Cambridge Crystallographic Data Centre (CCDC) has offered a way to share crystal structure data without an associated scientific paper, so called CSD Communication (CSD Comms).  This allows authors to get credit for their work, which would gain them nothing sitting in a drawer or on a hard drive.  However, one of the most common concerns we hear about CSD Communications is regarding the quality of these structures that have not undergone peer-review and how we ensure the continued integrity of the Cambridge Structural Database (CSD).  With this in mind, we have used three methods to investigate potential differences in the data quality between structures from different journals and structures without traditional peer‑review.  We selected a range of high impact journals covering science, general chemistry and crystallography, as well as a data journal along with the CCDC’s own CSD Communications.

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    The latest WebCSD improvements driven by you!

    As we described earlier in the year, alongside our Access Structures/WebCSD system we launched a WebCSD Ideas voting page where you can log in and identify which features you’d most like to see added or improved in the interface. We're continuing to prioritise improvements to WebCSD directly driven by your input and feedback in this voting page and in person when we meet you at events. We launched the first of these directly user-driven improvements (full screen 3D viewer) earlier in 2018 and two more are now available in WebCSD (formula searching and structure search templates).

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    Countdown to 1 million

    The recent August update to the Cambridge Structural Database (CSD) brought the total number of entries in the database to over 950,000, meaning the next big milestone will be 1 million. This is a huge achievement of the crystallographic community, and in the months leading up to this milestone we’ll be demonstrating the value that can be gained from this crystal data and looking to what can be accomplished in the future.

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    CSD updates: Hitting our stride

    We have now reached our third software and data update of 2018 as part of our push towards more frequent releases and we are now beginning to hit our stride. Many of the internal systems we have for software releases have now been significantly improved and streamlined due to this approach and we are able to get new developments and improvements out to users much more quickly than ever before. This release includes more significant work on the underlying technology within the CSD system, but we have also been able to include some improvements elsewhere within the CSD software.

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    Promoting Data Sharing

    You may not realise it, but this is an exciting time for crystallographic data sharing and publishing! Inspired by the changes of recent years in research and scholarly communications, the scientific community is currently transforming how research data is stored, shared and published, with the objective of making all data more openly accessible. This is most definitely the case for crystallographic data, which here at the Cambridge Crystallographic Data Centre (CCDC), we work to make freely accessible to the scientific community via our Access Structures service. In this blog, I will outline the new frameworks and initiatives shaping the future landscape of open scientific research data, which will no doubt influence how crystallographic data will be managed in the future.

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  • Image of Kamila Nowakowska-Orzechowska

    The best way to publish your data?

    You may not have yet heard about CSD Communications. Or you may have known them as they were previously recognized by the community: Private Communications. If you are one of our depositors we may have asked you if you would like your unpublished data to be included in the Cambridge Structural Database (CSD) as one. If you use the CSD for your research then you may have found the answers you were looking for by using a unique structure or refinement, shared with the community as a CSD Communication, that otherwise would have remained unpublished, confidential and unknown.

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    Jack Dunitz, the CSD and thermal ellipsoids

    Jack Dunitz is a well-known chemist and chemical crystallographer with an extraordinary research history in structural chemistry. A recurring theme in Jack’s research has been use of crystal structure analysis to study chemical problems such as molecular conformation, reaction paths, intermolecular interactions, molecular motion in solids and solid-state reactions. It is not surprising therefore, given his research history, that Jack has long had a close connection with both the Cambridge Structural Database (CSD) and the Cambridge Crystallographic Data Centre (CCDC). Not only has Jack been a staunch supporter and frequent user of the CSD, he was also one of the inaugural Governors of the CCDC when the centre was first established as an independent, not-for-profit organisation and served on the board from 1987-1999.

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    Keeping up the pace of change

    We announced in February a substantial change to our software release pattern with a target of four software releases during 2018, rather than the usual single release around November time. This shorter development and release cycle allows us to be more responsive to user feedback as well as helping to ensure a continuously improving and stable software system. This current update is our second software release of the year (2018 CSD Release Update 2) with two more planned in the second half of 2018.

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    The #CSD3DPrint Contest is Back

    We’re happy to announce the start of our 4th Annual #CSD3DPrint Twitter contest.  Just in time for the start of summer, our popular 3D printing contest kicks off again today.  To participate, simply create a 3D printed model using Mercury and your 3D printer of choice.  Snap a photo of the model and tweet it with the hashtag #CSD3DPrint.

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