The 2019 CSD Release includes the new and improved CSD Python API version 2.2.0. As with the 2018 CSD Release version, this version can be used from the command line, or within Mercury & Hermes with no additional installation steps required.
Major new features added since version 1.5.3 include:
- The availability of anisotropic displacement parameters (ADPs) for over 675,000 entries in the CSD which can be accessed programmatically using the CSD Python API
- A new module to create, read and study protein cavities
- A new module to define pharmacophore models and to search a CSD-CrossMiner database of protein structures and CSD structures
- A new class for superposition of protein chains using sequence alignment
- A new class to handle and simulate crystal morphologies
- A new class to calculate H-bond propensity predictions
- A new class to calculate H-bond coordination predictions
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 (Note: use your 2019 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:
Python 3.7 packages are also available on request by contacting firstname.lastname@example.org