Version 1.3 released! - The Cambridge Crystallographic Data Centre (CCDC)

Thu, 17 Nov 2016 11:10:02 GMT

The CSD 2017 Release includes the new, substantially improved, CSD Python API version 1.3. Alongside a range of new features, this release of the CSD includes a self-contained Python environment with the CSD Python API installed with all of its prerequisites. This version can be used with no additional installation steps required after installing the CSDS 2017 software.

Major new features added since version 1.0 include:

New docking module (for CSD-Discovery & CSD-Enterprise users)
New ligand screening module (for CSD-Discovery & CSD-Enterprise users)
The ability to calculate partial charges for organic molecules
The ability to access the asymmetric unit for a crystal
The ability to analyse intermolecular contacts within a crystal
The ability to calculate graph sets for a crystal structure
The ability to extract Miller indices for a crystal structure
New classes to access information on a journal and the list of journals
Support for 64-bit Python on Windows

For advanced Python users the CSD Python API can be installed into your own Python installation via the pip or conda packages detailed below (use your CSDS 2017 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.

If you do not yet have access to the 2017 release of the CSDS, but do have access to the 2016 version, then version 1.0 of the CSD Python API is still available to you and can be downloaded via the links sent to you from our CSDS Download request page.