On 02/19/2015 08:54 AM, Markus Sitzmann wrote: > A database can have several definitions of unique for anything - a > structure database can have this, too. If you have a chemical compound > which can form 10 different tautomers, you can represent the compound > by 10 chemical structures (it is still the same compound, though). So, > if you define uniqueness on basis of chemical compound, you have one > db entry and this one entry has a single (tatuomer-sensitive) InChI > covering 10 chemical structures; if you define uniqueness on basis of > tautomers/chemical structures (because all are relevant, for instance, > in NMR spectrosopy) you have (and want) 10 database entries, each with > a single (tautomer-sensitive) InChI. Two definitions of unique.
No. there's only one definition if unique: unique key is a set of attributes that is guaranteed to be unique for each entity. The relationship between the key and the entity is symmetric: if x is the inchi string for compound y then y is the compound for inchi string x. If follows that if y is the compound for inchi string x, and z is also the compound for inchi string x, then x is not unique. What you have is two definitions of "chemical compound". You can, in your database, define "10 different tautomers" as "ein compound, ein unique key". Your database will be useless for any number of applications. You can define 10 different tautomers as 10 different compounds with 10 different unique keys. Your database will be "too heavy" for any number of applications. It's your database. What you can't do is redefine "unique" to mean two things at once: it's not your discrete math. Sorry. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
signature.asc
Description: OpenPGP digital signature
------------------------------------------------------------------------------ Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration & more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=190641631&iu=/4140/ostg.clktrk
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss