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What is a CSD subset?


CSD subsets are collections of CSD entries designed to help users find particular categories of structures that may otherwise be challenging or time-consuming to locate from the more than 1.25M structures in the CSD. Subsets are updated with every data release to CCDC's Desktop software and can be used with ConQuest, Mercury or the CSD Python API.

The subsets currently available include:

  • Best representative lists
  • CSD Drug subsets
  • CSD MOF subsets
  • ADPs available
  • CSD Pesticide
  • Electron diffraction
  • High pressure
  • Hydrate
  • Minimal disorder
  • Polymorphic
  • Significant disorder
  • Teaching

Further information on these subsets, and how they were derived, can be found in the ConQuest documentation.

How to access subsets:


From the View Databases menu, select the Subsets in CSD version... to browse the contents of each subset.

 Screenshot of location of subsets in ConQuest


To restrict the results of a search to use a subset:

  • Build the query as usual and hit Search. Then hit the Select Subset button in the Search Setup dialogue box.

  • Select Entries in a pre-defined hitlist.

  • Click on the button underneath the words Restrict on pre-defined hitlists and select the required subset

Screenshot of ConQuest search by subset



From the CSD-Core menu, select the Subsets in CSD version... to browse the contents of each subset.

Screenshot of the location of the Mercury subset menu


CSD Python API

The API contains the class ccdc.io.Subsets; this class provides a simple way to access pre-defined CSD subsets. The returned reader object is the same as if the Reader class has been initialized with the associated GCD file directly.

More Information

Further resources relating to subsets are available:

How-to video - How to use CSD subsets in ConQuest

Self-guided workshop - Using subsets in ConQuest