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.

We suggested at the time of the last update (Update 2) that we would be including an entirely rewritten 2D and 3D search engine in this release (2018 Update 3) and the functionality is indeed ready for release. This update brings about full consistency in the search engine behind ConQuest, Mercury, WebCSD and the CSD Python API for the first time. This will make the search behaviour clearer for users and allow more effective and faster development of new features going forward. Many complex 3D searches are now faster in ConQuest and we have also improved the robustness of the searching.

The CCDC office, Cambridge

We have now resolved previous updating issues on macOS in the last update, so all users should now be able to access the latest software and data updates by clicking on Help > Check for Updates in either Mercury or Hermes. This will auto-update your system, but if this doesn’t work, you can always go to the CCDC website and download the updates manually. To improve the behaviour even further when updating, we have now introduced a dialog box with a progress bar and this should be available when subsequent updates are installed. CSD-CrossMiner now also has its own separate auto-update mechanism which will update the CSD-CrossMiner installation in line with the rest of the system.

Over the last few months, we have also been focussing on making sure that all CSD-Discovery features are available for macOS users. SuperStar and the Ligand Overlay program are now available on macOS for the first time through the Hermes interface and command line. Command line access is also available on macOS to GOLD utilities and the Hermes descriptor calculator. We have also made some improvements to CSD-CrossMiner for selecting and clearing marked hits. This will help when analysing and exporting search results, along with the ability to save hits not only as 3D coordinates but also as a CSV file with all hit annotations. The memory requirements for CSD-CrossMiner have also been greatly reduced to improve performance.

Of course, the CSD continues to expand as always - we are approaching the one millionth structure and current estimates suggest that we will reach that milestone around the middle of 2019. This data update takes us to more than 960,000 entries in the CSD, including over 940,000 individual structures (see CSD Statistics page). To find out more about the latest data update, see the 2018 CSD Data Updates web page.

Do let us know if you have any feedback or questions about the latest software and data update.  Our next release will be available before the end of the year, consisting of the 2019 CSD software and the latest data updates. As always, we are available via e-mail at support@ccdc.cam.ac.uk or through our CCDC social media channels (Facebook, LinkedIn and Twitter).

Pete Wood, Product Manager for the CSD System