After updating to the 2025.1 release, my search in ConQuest takes a long pause - sometimes a couple of minutes - before eventually finishing

Modified on Fri, 23 May at 3:22 PM

The latest version of the CSD database (CSD v6.00) (https://www.ccdc.cam.ac.uk/discover/blog/introducing-cambridge-structural-database-6-00/) provides a range of new features and enhancements. This has enabled much larger and more complex structures to be fully represented in the database for the first time.

The new, larger structures may introduce additional challenges with your searching methods. For example, a 3D substructure search may now have to perform many thousands of measurements for a single structure, which will necessarily impact on the time the search takes to complete.

The CCDC will continue to introduce improvements to our data and software, and hope to improve search speeds for these cases in future updates. In the meantime, here are some potential search strategies to help avoid lengthy wait times for search results.

Consider making more precise substructure searches – for example a search for a bond length between two carbon atoms would require many more measurements than between two CH2 units

Combination searches are a very effective method to reduce the overall search space. For example, adding an additional formula query specifying range of element stoichiometries you are interested in alongside your existing query will help cut the number of entries to analyse

ConQuest provides access to several subsets of the CSD that provide tailored lists of data for particular use cases. For example, a high pressure subset provides a pre-defined list of all CSD entries measured at elevated pressures, meaning any subsequent searches would be carried out over a few thousand entries rather than more than 1 million!

For more information on how to use ConQuest effectively please visit our training resources, including self-guided workshops https://www.ccdc.cam.ac.uk/community/training-and-learning/workshop-materials/csd-core-workshops/ and videos https://www.youtube.com/user/CCDCCambridge