WK.01  CSD Workshop - Communication and Innovation


Part A: Communication and Education - morning session

Part B: Advanced Research Applications - afternoon session

Instructors:

 

Dr Pete Wood

CSD-System Product Manager

CCDC

[email protected]

 

 

 

Suzanna Ward

Manager - Cambridge Structural Database

CCDC

[email protected]

 

Dr Andrew Maloney

Research & Applications Scientist

CCDC

[email protected]

 

 

The Cambridge Structural Database (CSD) is the world's repository for all small molecule organic and metal-organic crystal structures. As such, this chemically diverse database of more than 850,000 entries 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 is split into two sessions and participants can choose to register for one or both.

The first part of the workshop (Part A: Communication and Education) will highlight how free services available through CSD-Community can exploit the knowledge contained in the CSD to aid both education and research. Topics covered will include new CSD Deposition tools including validation and integrity checks, sharing and accessing structures, educational resources and tutorials, as well as the production of high impact graphics and movies.

The second part of the workshop (Part B: Advanced Research Applications) will take attendees through a range of fundamental, intermediate and advanced research applications of the CSD Python API. The CSD Python API is a powerful platform, now installed automatically alongside the CSD desktop software, which provides programmatic access to the complete range of CSD data and functionality. If you have tried a few of the scripts from Mercury's CSD Python API menu, or have even written one or two of your own, do come along to this session. We will help you put together bespoke research analyses as well as tailored application scripts to slot into Mercury. Building on last year's CSD Python API workshop, the material of which is available online, this session will illustrate the potential of the toolkit with a series of new examples for all levels.

Our experienced staff will be available to assist with any questions you might have throughout both parts of the workshop. The instructors will remain for the duration of the ACA conference to provide any additional help and feedback that attendees might appreciate after the workshop.

All participants must pre-register for the workshop, there is a nominal registration fee of $10 for each half-day session. Participants may choose to register for one or both sessions.

Attendees should already have access to the CSD (including the CSD Python API) through their institution's CSD licence, but for any attendees without an existing license, we will provide workshop licences in advance. Participants will be expected to bring along their own laptops and to have already installed the CSD software on their laptop prior to the workshop.

Session A will run from 09:00 to 12:30, a box lunch will be provided for all participants from 12:30 until 13:30 and Session B will run from 13:30 to 17:00.