The 2018 CSD Release (Update 2) includes the new and improved CSD Python API version 1.5.2. As with the 2017 CSD Release version, this version can be used from the command line or within Mercury & Hermes with no additional installation steps required. Note that the second 2018 CSD update was released on the 5th June 2018, which updates the CSD Python API to 1.5.2 - the links below have been refreshed to point to the latest installers.
Major new features added since version 1.3 include:
- The availability of anisotropic displacement parameters (ADPs) for over 220,000 entries in the CSD which can be accessed programmatically using the CSD Python API
- The ability to construct networks of molecules based on either hydrogen bonds or short contacts
- The ability to construct general crystal packing ranges through unit cell packing or slicing
- The ability to expand polymeric structures through polymeric bond types
- A new class to allow reading, writing and manipulation of orthonormal grids
For advanced Python users, the CSD Python API can also be installed into your own Python installation via the pip or conda packages detailed below (use your 2018 CSD site number and confirmation code as username and password to download):
Full installation instructions for these packages can be found in the CSD Python API documentation.
The example scripts associated with the CSD Python API are now also available as a separate download here: CSD Python API example scripts.