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Re: Additional fast-track definitions for Core 2.4.2
- To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
- Subject: Re: Additional fast-track definitions for Core 2.4.2
- From: "Herbert J. Bernstein" <yaya@bernstein-plus-sons.com>
- Date: Sun, 17 Apr 2011 17:17:32 -0400 (EDT)
- In-Reply-To: <20110417165200.GA6959@emerald.iucr.org>
- References: <20110417165200.GA6959@emerald.iucr.org>
Aye on all five -- Herbert ===================================================== Herbert J. Bernstein, Professor of Computer Science Dowling College, Kramer Science Center, KSC 121 Idle Hour Blvd, Oakdale, NY, 11769 +1-631-244-3035 yaya@dowling.edu ===================================================== On Sun, 17 Apr 2011, Brian McMahon wrote: > 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 > _______________________________________________ > comcifs mailing list > comcifs@iucr.org > http://scripts.iucr.org/mailman/listinfo/comcifs >
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