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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: Brian McMahon <bm@iucr.org>
- Date: Mon, 11 Apr 2011 11:20:10 +0100
- In-Reply-To: <4D93388A.9070600@mcmaster.ca>
- References: <20110330111141.GA3825@emerald.iucr.org><4D93388A.9070600@mcmaster.ca>
Dear David I got positive "yes" votes from yourself, Herbert and Curt Haltiwanger. At the moment I can't locate an up-to-date list of full-fledged coredmg members. Can you remind me who else I should chase up for this? Thank you in advance. Best wishes Brian On Wed, Mar 30, 2011 at 10:04:58AM -0400, David Brown wrote: > I am in favour of all the proposed changes in Brian's email. > > David Brown > > > > > 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
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