• Image of Rob Willacy

    Matwalls: Thinking about risks in the development of new materials

    When we think about risks, lots of different things can come to mind but underpinning them all is the chance that something undesired may happen. If we didn’t take risks then few worthwhile accomplishments would ever be made. It’s through understanding these risks, assessing the risk / benefit profile and things we can do to improve that profile that we are able to manage risk and move forward.

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  • Image of Kamila Nowakowska-Orzechowska

    Everybody wants to be a millionaire

    In his blog, in which he was commenting on the assignment of CCDC number 900000 in  the October of 2012, my colleague, Dr Seth Wiggin asked us a question: Who wants to be a millionaire? That was many years ago and since then we have not only issued CCDC number 1000000 for the deposited data but in June 2019 we added the millionth structure into the CSD.

    The CCDC’s journey to one million published structures was remarkable and exhausting. In the months leading up to this milestone, we observed a big peak in the depositions of data as CSD Communications. So, we realised that the answer to the question Seth was asking was simple: everybody. Everybody wanted to be the one whose structure would be the millionth one. But where did this increase in data come from?


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  • Image of Peter Wood

    20 Years of the CCDC Prize

    The CCDC Chemical Crystallography Prize for Younger Scientists (or 'CCDC Prize' for short) was created by the CCDC and the Chemical Crystallography Group (CCG) of the British Crystallographic Association (BCA) to both inspire and recognise excellence in crystallographic research coming from early career scientists in the UK. This prize is awarded every year on the basis of original research in the field of chemical crystallography or the application of crystallographic information to structural chemistry, including advances in instrumental, experimental, theoretical or computational techniques within this field.

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  • Image of Jason Cole

    Using the CSD Python API with Excel

    Love it or hate it, Excel is extensively used in industrial settings. Often folk like to use Excel to analyse the results of their work generated from some script or workflow.  The usual workflow is to dump out a CSV file and load this into Excel, but sometimes this is somewhat inefficient. (How many times have you dumped a CSV file, loaded it, re-filtered it etc. etc. only then to discover that maybe the output needs one extra field you should have added, so you end up repeating the analysis run with a small script change and then going through all the steps on loading the Excel file again. If you end up doing this a lot, it gets inefficient!).

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  • Image of Seth Wiggin

    Data improvements in the 2020.0 CSD Release

    The CSD - The world’s essential database of crystal structures

    After celebrating the huge milestone for structural chemistry with the addition of the millionth structure into the CSD in June 2019, the 2020.0 CSD Release now contains 1,034,174 entries and 1,016,168 unique structures. That means an increase of more than 60,000 entries, and we are well on our way to the next million!

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  • Image of Natalie Johnson

    Building a complete picture

    Completeness is an important measure of data integrity and is essential to capture all relevant information about an experiment. This also helps ensure research data is FAIR (Findable, Accessible, Interoperable and Re-usable). With this in mind, CCDC is investigating the completeness of the crystallographic data we hold in our archive. The aim of this investigation is to identify the trends in the information submitted to us, highlight where data is missing and work to enable the capture of any absent information during deposition to prevent the loss of valuable metadata in the future. This blog will highlight some of our initial findings.

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  • Image of Dave Bardwell

    Licensing updates

    Announcing a modern, highly flexible licensing system 

    The current licensing system for the CSD has served us well for over 20 years, but it is finally starting to show its age. It ties us in to a yearly release cycle and limits the components that we may individually licence. It comes from a time before virtual machines existed and is not fully compatible with the world of computers that we now live in. As such we are excited to announce a long overdue licensing system upgrade will be rolled out as part of our 2020.0 CSD release this December.

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  • Image of Caroline Davies

    CSD Heroes: Brian W. Skelton

    In the year that the CSD hit one million structures we wanted to highlight and thank some of the most prolific contributors to the database. The 10th and final person in this series is Brian W. Skelton.  Brian is currently 1st in our annual CSD author statistics and so we wanted to thank him for his contributions by doing what we do best – searching the CSD!

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  • Image of Peter Wood

    Insights into Application Usage

    Using data driven insights to inform the future of the CSD

    With the Cambridge Structural Database (CSD) reaching a million structures earlier this year, there is now, more than ever, the opportunity to harness the power of this data through effective visualisation, analysis and extraction.

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  • Image of Ioana Sovago

    H-bond Coordination Quick-View

    Quick and easy hydrogen-bond likelihood analysis

    We are excited to announce that we will be launching H-bond Coordination Quick-View in Mercury as part of our upcoming 2020.0 release in December!  This latest development will enable quick and easy hydrogen-bond likelihood analysis using coordination numbers for the observed structure. 

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