Adding theoretical structure dictionaries to the COMCIFS stable

[Brian McMahon]

I am very happy with the idea that we extend the domain of interest
covered by CIF to all areas where there is a demonstrable requirement,
and the use of local data names for theoretical structures by CCDC
and COD meets this test. I imagine both organisations would contribute
stakeholders to the working group. It would also be useful to ensure
compatibility with anything the wwPDB have done or are planning in
this area.

Brian

On 30/05/2023 06:12, James H via comcifs wrote:
> Dear COMCIFS,
> 
> The CCDC has contacted me regarding the possibility of developing a
> dictionary for describing theoretical structure calculations. The
> process from here would involve forming a working group of
> stakeholders, who would produce the final dictionary for approval by
> COMCIFS. However, there is little point doing this work if COMCIFS do
> not see structure prediction as a topic worthy of coverage. Therefore,
> if anyone sees any problems with such a dictionary eventually becoming
> part of our official lineup, could they please bring them up in reply
> to this email.
> 
> Note that the final dictionary will be presented to COMCIFS for
> approval once ready. We would be asking the working group to provide
> both the final dictionary, and explanatory materials suitable for
> inclusion in IT Volume G.
> 
> To get an idea of the sort of information that such a dictionary would
> provide, https://www.ccdc.cam.ac.uk/community/ccdc-for-the-community/partnerships-and-initiatives/csp-blind-test/7th-blind-test-info/
> includes a list of data names that the CCDC use for their structure
> prediction blind tests.
> 
> Please provide feedback within the next two weeks.
> 
> best wishes,
> James.