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Construct and combine detailed search and analysis functionality to produce tailored scripting workflows


The CSD Python API (Application Programming Interface) enables you to use many capabilities of the CSD Portfolio programmatically. You can readily create, or download from our CSD Python API user forum, CSD-driven analyses and workflows, tailor them to your needs and then publish them to your own menu in Mercury for specialist visualization and easier communication. The CSD Python API can be used to control complex analysis processes, including automated workflows, and to integrate with your specialist routines. You can also share your custom scripts with the worldwide user community and benefit from their routines in the CSD GitHub repository.

The CSD Python API (Application Programming Interface) enables you to create tailored scripts using the whole spectrum of CSD functionality to answer your targeted research questions or integrate access to crystal data and CSD functions seamlessly into 3rd party software. Functions include:


  • Reading and writing of molecules, crystals and entries
  • Search capabilities (including substructure, similarity, text/numeric and reduced cell)
  • Geometry analysis
  • Interaction analysis
  • Molecular and crystallographic descriptor calculation
  • 2D diagram generation
  • Graph sets
  • Batch mode execution is supported as well as the ability to run scripts from within Mercury. You can construct and share protocols that exploit crystal data and analysis functions to support collaboration across diverse and distributed research environments.

CSD-Discovery and Enterprise

CSD-Materials and Enterprise