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Adding theoretical structure dictionaries to the COMCIFS stable

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
  • Subject: Adding theoretical structure dictionaries to the COMCIFS stable
  • From: James H via comcifs <comcifs@iucr.org>
  • Date: Tue, 30 May 2023 15:12:24 +1000
  • Cc: James H <jamesrhester@gmail.com>
The CCDC has contacted me regarding the possibility of developing adictionary for describing theoretical structure calculations. Theprocess from here would involve forming a working group ofstakeholders, who would produce the final dictionary for approval byCOMCIFS. However, there is little point doing this work if COMCIFS donot see structure prediction as a topic worthy of coverage. Therefore,if anyone sees any problems with such a dictionary eventually becomingpart of our official lineup, could they please bring them up in replyto this email.
Note that the final dictionary will be presented to COMCIFS forapproval once ready. We would be asking the working group to provideboth the final dictionary, and explanatory materials suitable forinclusion in IT Volume G.
To get an idea of the sort of information that such a dictionary wouldprovide, 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 structureprediction blind tests.
Please provide feedback within the next two weeks.
best wishes,James.-- T +61 (02) 9717 9907F +61 (02) 9717 3145M +61 (04) 0249 4148_______________________________________________comcifs mailing listcomcifs@iucr.orghttp://mailman.iucr.org/cgi-bin/mailman/listinfo/comcifs

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