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Re: Additional fast-track definitions

Dear David

I got positive "yes" votes from yourself, Herbert and Curt Haltiwanger.
At the moment I can't locate an up-to-date list of full-fledged coredmg
members. Can you remind me who else I should chase up for this?

Thank you in advance.

Best wishes
Brian

On Wed, Mar 30, 2011 at 10:04:58AM -0400, David Brown wrote:
> I am in favour of all the proposed changes in Brian's email.
> 
> David Brown
> 
> 
> 
> 
> Brian McMahon wrote:
> 
>> Dear Colleagues
>> 
>> Oh dear. In updating the core dictionary with the recently approved
>> changes, I have discovered a number of other "fast-track" proposals that
>> have been overlooked. My apologies for this; owing to an early
>> misunderstanding between myself and James Hester, notification of these
>> postings was not passed on to the coreDMG Chair.
>> 
>> The relevant items are
>>   _database_code_COD
>>   _chemical_identifier_inchi
>>   _chemical_identifier_inchi_version
>>   _chemical_identifier_inchi_key
>>   _diffrn_radiation_wavelength_details
>> 
>> Full details for each proposal may be found at
>>   http://www.iucr.org/resources/cif/dictionaries/new-item/cif_core
>> but I'll repeat the salient points below.
>> 
>> I'd be very grateful if you would take the trouble to vote explicitly for
>> (or against) each of these items in the next few days; although our
>> procedures allow acceptance by default after a 6-week period if there
>> are no comments or objections I would appreciate it if we could
>> manage to bundle these changes along with the others in releasing
>> version 2.4.2 of the core within the next few days.
>> 
>> I do apologise again for this oversight; it is not a good advertisement
>> for the "fast-tracking" process; but the fault is entirely mine.
>> 
>> I vote in favour of all five of the proposed new definitions.
>> 
>> Best regards
>> Brian
>> 
>> Further details of the proposed definitions:
>> 
>> ------------------------------------------------------------------------------
>> 
>> _database_code_COD
>> 
>> Definition:
>> 
>> Identification code assigned by Crystallography Open Database (COD).
>> 
>> Example:
>> 	
>> 
>> Category: database
>> 
>> An identifier of the structure as assigned by the Crystallography Open
>> Database. This was requested by Saulius Grazulis by analogy with existing
>> database identifiers such as _database_code_CSD for the Cambridge 
>> Structural
>> Database.  
>> 
>> ------------------------------------------------------------------------------
>> 
>> _chemical_identifier_inchi
>> 
>> Definition:
>> 
>> The IUPAC International Chemical Identifier (InChI) is
>> a textual identifier  for chemical substances, designed 
>> to provide a standard and human-readable way to 
>> encode molecular information and to facilitate the
>> search for such information in databases and on the
>> web.
>> 
>> Example:
>> 'InChI=1/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1'
>> codeine
>> 
>> Category: chemical
>> 
>> ------------------------------------------------------------------------------
>> 
>> _chemical_identifier_inchi_version
>> 
>> Definition:
>> 
>> Version of the InChI standard.
>> 
>> Example:
>> 1.02 	
>> 
>> Category: chemical
>> 
>> InChI is a changing standard. It is necessary to track the current version
>> in order to parse it correctly.
>> 
>> ------------------------------------------------------------------------------
>> 
>> _chemical_identifier_inchi_key
>> 
>> Definition:
>> 
>> The 25-character hashed version of the full InChI (IUPAC
>> International Chemical Identifier), designed to allow for
>> easy web searches of chemical compounds.
>> 
>> Example:
>> InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG 	codeine
>> 
>> Category: _chemical_identifier_inchi_key
>> 
>> The InChIKey is a 25-character hashed version of the full InChI, designed 
>> to
>> allow for easy web searches of chemical compounds. InChIKeys consist of 14
>> characters resulting from a hash of the connectivity information of the
>> InChI, followed by a hyphen, followed by 8 characters resulting from a hash
>> of the remaining layers of the InChI, followed by a single character
>> indicating the version of InChI used, followed by single checksum 
>> character.
>> There is a finite, but very small probability of finding two structures 
>> with
>> the same InChIKey. However the probability for duplication of only the 
>> first
>> block of 14 characters has been estimated as one duplication in 75 
>> databases
>> each containing one billion unique structures; such duplication therefore
>> appears unlikely at present. Further information on the InChIKey is
>> available at http://www.iupac.org/inchi/release102.html. 
>> 
>> ------------------------------------------------------------------------------
>> 
>> _diffrn_radiation_wavelength_details
>> 
>> Definition:
>> 
>> Information about the determination of the radiation wavelength that is not
>> conveyed completely by an enumerated value of
>> _diffrn_radiation_wavelength_determination.
>> 
>> Example:
>> 	
>> 
>> Category: diffrn_radiation_wavelength
>> 
>> 
>> 
>> Any other attributes suggested by the submitter are listed here:
>> 
>> _type                        char
>>    _list                        both
>>    _list_reference            '_diffrn_radiation_wavelength_id'
>> 
>> 
>> When adding the recently approved 
>> _diffrn_radiation_wavelength_determination
>> to the core dictionary, it was noticed that the suggested definition for
>> this new data name was:
>> 
>> The method of determination of incident wavelength. 
>> Further information may be provided in _diffrn_radiation_special_details
>> 
>> However, _diffrn_radiation_special_details does not exist. This data name 
>> is
>> suggested in order to fulfil that role; note that as a member of this
>> category it would necessarily be looped if there are multiple wavelengths
>> listed. An alternative (or perhaps complementary) approach would be to
>> create a "scalar" _diffrn_radiation_details item in the parent category.
>> 
>> ------------------------------------------------------------------------------
>> _________________________________________________________________________
>> Brian McMahon                                       tel: +44 1244 342878
>> Research and Development Officer                    fax: +44 1244 314888
>> International Union of Crystallography            e-mail:  bm@iucr.org
>> 5 Abbey Square, Chester CH1 2HU, England
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