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Crystallography Resources: Cambridge Structural Database

Download CSDS 2017

UC San Diego faculty, staff and students can download the CSD-Enterprise suite here. Please contact tmvogel@ucsd.edu if you have any questions. 

  • To check for CSD updates, open Mercury or Hermes and go to Help → Check for Updates. 

3D Printing

Mercury now supports 3D printing of molecules. Consult section 17 of the user guide (PDF) for details.

Cambridge Structural Database (CSD), from the Cambridge Crystallographic Data Centre (CCDC) is the world's largest repository, for small-molecule organic and metal-organic crystal structures, with more 800,000 entries from x-ray and neutron diffraction analyses. Along with data about the crystal structure, each entry includes chemical/physical property data and associated journal article reference.

UC San Diego faculty, staff and students can access CSD two ways: 

If you only want to search and browse structures and view the associated chemical, crystallographic, and bibliographic information for those structures, WebCSD should be sufficient. If you want to use any of the programs listed below (including the 3D printing), you'll need the full CSDS.

What's Included in CSDS

CSDS includes the following programs, with detailed user guides and (in some cases) tutorials available for each 

  • ConQuest - 3D searching of the 800,000+ crystal structures in the Cambridge Structural Database
  • Mercury - structural visualization and statistical analysis of crystal data (and now, 3D printing)
  • IsoStar - intermolecular interactions
  • PreQuest - building in-house databases
  • Mogul - library of molecular geometry
  • DASH - structure solution from powder diffraction data
  • Super Star - knowledge-based pharmacophore prediction
  • Relibase+ - storage and analysis of macromolecular structural data
  • GOLD Suite - protein-ligand docking package; includes GOLD, Hermes (visualization), and GoldMine (post-processing of docking results)
  • CSD Python API (forum, documentation)