Blog CSD System

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.

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.

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. 

We launched the latest version of our CSD web searching interface, WebCSD v2, during the summer of 2017. Since then, we’ve also added a range of new features to the interface including the ability to perform unit cell searches, structural similarity searches and included query highlighting. We’re keen to get further feedback from you, our user community, about the interface and how you think it should be developed in the future.

We are excited to announce a range of new features that have been introduced to WebCSD v2 – unit cell search, similarity search and query highlighting.

We are very pleased to announce the launch of new searching functionality within our CSD web interface for CSD licenced users.

​One of the most exciting events we hold at the CCDC are our blind tests of crystal structure prediction (CSP) methods. This one turned out to be the best yet. CSP is a really attractive problem as the challenge is beautifully simply to express, but monumentally difficult to solve. Perhaps this is why the entire CSP community comes together every few years, often pooling resources, to have a crack. It’s a wonderful model that could be applied to all sorts of challenges in chemistry and other areas of science.

As I write, the CSD now contains 801,590 entries and you can see from our recent announcement, that the 800,000th entry to be added is a di-copper paddle wheel structure containing a uracil derivative published by colleagues in Spain. 

One of the benefits of my role at the CCDC is the chance to look at some of the latest scientific research taking place, as I review structures before they are added to the Cambridge Structural Database (CSD). Occasionally I come across a structure that looks quite unusual at first glance, so much so that it’s hard to resist taking a closer look.

You may have noticed from our Facebook page that one of the great talking points at our booths at the recent ACA and ACS conferences was just how useful 3D printing has become. It has certainly created a stir in the CSD user community. Creating an experimentally accurate 3D printed molecule of any part of your crystal structure is now easy with the latest version of CSD-System (Mercury).  To illustrate just how straightforward 3D printing from Mercury is – I recently used the following steps to produce a model of one of my own structures. Here’s how…