The CSD Python API: A Foundation for Innovation

Where: Biozentrum, University of Basel, Klingelbergstrasse 70, 4056 Basel, Switzerland

When: Sunday, 28 August 2016, 9:30–12:30h with lunch until 13:30h

Registration via the ECM-30 registration page

Registration Fee: CHF 20.00

The Cambridge Structural Database (CSD) is the world’s repository for small molecule organic and metal-organic crystal structures. As such, this chemically diverse database of more than 800,000 structures is a highly valuable resource for structural chemistry research and education. The Cambridge Crystallographic Data Centre (CCDC) not only distribute the CSD but also provide a comprehensive set of software tools that enable the valuable structural data to be searched, analysed, visualised and explored.

This workshop will introduce attendees to the CSD Python API – a new platform providing programmatic access to the complete range of CSD data and functionality. The CSD Python API enables scientists to perform crystallographic and chemical data analysis through tailored scripts from within the Mercury interface, on the command-line or even through 3rd party software. The CSD Python API can also provide an excellent educational platform to engage undergraduates with Chemistry and Computing.

The CSD Python API workshop is ideal for researchers that have some basic familiarity with the CSD-System, but are interested in learning about more flexible and sophisticated ways to interact with CSD data and functionality; however, anyone is invited to attend. Attendees will not need to be expert in programming or scripting languages, but simply be comfortable with computer systems. Our experienced staff will be available to assist with any questions you might have and at the end of the workshop there will be an opportunity to trouble-shoot with the instructors. The instructors will remain for the duration of the ECM conference to provide any additional help and feedback that attendees might appreciate after the workshop.

The workshop is free, but all participants must pre-register through the ECM website for an administration fee of CHF 20.00.

Almost all ECM attendees will already have access to the CSD Python API through their institution’s CSD-System licence, but if attendees do not already have a licence, we can provide short-term workshop licences in advance. Participants will be expected to bring along their own laptops and to have already installed the CSD-System, Python and the CSD Python API on their laptop prior to the workshop.