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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 Was _diffrn_radiation_wavelength_determinaton 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 _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 _______________________________________________ coreDMG mailing list coreDMG@iucr.org http://scripts.iucr.org/mailman/listinfo/coredmg _______________________________________________ coreDMG mailing list coreDMG@iucr.org http://scripts.iucr.org/mailman/listinfo/coredmg
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