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Additional fast-track definitions for Core 2.4.2
- To: comcifs@iucr.org
- Subject: Additional fast-track definitions for Core 2.4.2
- From: Brian McMahon <bm@iucr.org>
- Date: Sun, 17 Apr 2011 17:52:00 +0100
Dear COMCIFS colleagues If you are wondering about the delay in publishing the recent round of updates to the Core dictionary, this is because, in implementing the recently approved changes, I discovered a number of other "fast-track" proposals that were overlooked, owing to an early misunderstanding between myself and James Hester regarding the mechanism of the approval process. I have subsequently asked the core dictionary management group to review and accept these proposals, and I now ask voting members of COMCIFS to complete the process by indicating their approval - or, of course, reservations or other comments. I shall be on vacation for the next week, but if the relevant approvals are received during that time, should be in a position to bundle these changes along with the others and release version 2.4.2 of the core within a few days of my return. 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 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
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