Blog CSD System

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…

A guest blog by Thom, one of CCDC’s co-funded  summer students​

This summer I decided to enhance (and help fund!) my Chemistry degree in Edinburgh by entering the world of crystallography for a few months, including a week’s visit to the home of the CSD in Cambridge.

My week of experience at the CCDC has opened my eyes to the tireless work and expertise which maintains and develops such an immense, and impressive, catalogue of data. The CCDC is truly a machine: its gears turning under the constant flow of deposits, while its developers work to refine the already sophisticated editorial process through the production and utilisation of immaculate pieces of software.