[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[Send comment to list secretary]
[Reply to list (subscribers only)]
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: "Herbert J. Bernstein" <yaya@bernstein-plus-sons.com>
- Date: Wed, 30 Mar 2011 08:26:46 -0400 (EDT)
- In-Reply-To: <20110330111141.GA3825@emerald.iucr.org>
- References: <20110330111141.GA3825@emerald.iucr.org>
_database_code_COD Aye _chemical_identifier_inchi Aye _chemical_identifier_inchi_version Aye _chemical_identifier_inchi_key Aye _diffrn_radiation_wavelength_details Aye -- 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 Wed, 30 Mar 2011, 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 > _______________________________________________ > 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
[Send comment to list secretary]
[Reply to list (subscribers only)]
- References:
- Additional fast-track definitions (Brian McMahon)
- Prev by Date: Additional fast-track definitions
- Next by Date: RE: Additional fast-track definitions
- Prev by thread: Additional fast-track definitions
- Next by thread: RE: Additional fast-track definitions
- Index(es):