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Re: Adding theoretical structure dictionaries to the COMCIFS stable

I am very happy with the idea that we extend the domain of interestcovered by CIF to all areas where there is a demonstrable requirement,and the use of local data names for theoretical structures by CCDCand COD meets this test. I imagine both organisations would contributestakeholders to the working group. It would also be useful to ensurecompatibility with anything the wwPDB have done or are planning inthis area.
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._______________________________________________comcifs mailing listcomcifs@iucr.orghttp://mailman.iucr.org/cgi-bin/mailman/listinfo/comcifs

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