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RE: Additional fast-track definitions

  • To: "'Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group'" <coredmg@iucr.org>
  • Subject: RE: Additional fast-track definitions
  • From: "Haltiwanger, Curtis" <chaltiwa@cephalon.com>
  • Date: Wed, 30 Mar 2011 08:44:16 -0400
  • Accept-Language: en-US
  • acceptlanguage: en-US
  • In-Reply-To: <20110330111141.GA3825@emerald.iucr.org>
  • References: <20110330111141.GA3825@emerald.iucr.org>

   _database_code_COD					Okay
   _chemical_identifier_inchi				Okay
   _chemical_identifier_inchi_version		Okay
   _chemical_identifier_inchi_key			Okay
   _diffrn_radiation_wavelength_details		Okay

in a previous list?  I can't remember.

-----Original Message-----
From: coredmg-bounces@iucr.org [mailto:coredmg-bounces@iucr.org] On Behalf Of Brian McMahon
Sent: Wednesday, March 30, 2011 7:12 AM
To: coredmg@iucr.org
Subject: Additional fast-track definitions

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

Full details for each proposal may be found at
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

Further details of the proposed definitions:




 Identification code assigned by Crystallography Open Database (COD).


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




 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


Category: chemical




 Version of the InChI standard.


Category: chemical

InChI is a changing standard. It is necessary to track the current version
in order to parse it correctly.




 The 25-character hashed version of the full InChI (IUPAC
International Chemical Identifier), designed to allow for
 easy web searches of chemical compounds.


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. 




 Information about the determination of the radiation wavelength that is not
conveyed completely by an enumerated value of


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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