Peter Wood CCDC

We are pleased to announce the latest update of the CSD software including enhanced protein handling features throughout the CSD portfolio and greatly improved searching capabilities in the CSD Python API.

We are excited to announce the addition of a polyhedral display style to our Mercury software!

Mercury offers a comprehensive range of tools for 3D structure visualisation, the exploration of crystal packing and the statistical analysis of CSD search data, providing an extensive array of options to aid the investigation and analysis of crystal structures. 

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.

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).

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.

The CCDC is delighted to report that the winner of the 2018 edition of the CCDC Chemical Crystallography Prize for Younger Scientists is Dr Claire Hobday from the University of Bath.

Following the traditional pattern, Claire was announced as the winner of this prestigious award and congratulated prior to the prize lecture she gave on the research at the 2018 BCA Spring Meeting in Warwick (26^th-29^th April 2018).

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.

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.

Alongside our web interface to access the CSD (Access Structures/WebCSD) we recently launched a web page where you can log in and vote on what features you’d like to see added or improved in the interface. The first of these directly user-driven improvements via the WebCSD Ideas voting page is the ability to expand the 3D visualiser to full screen which is now available to all users in our free Access Structures service as well as WebCSD.

2018 marks the beginning of a shift in the release pattern for the CSD System – we are starting to provide our user community with the option to install smaller software updates more frequently. This approach to software development has been shown very clearly over the years to result in a better overall product for users.