> No. there's only one definition if unique
This is way too simplistic. The definition of "unique" depends on the
application.
Not only in chemistry but other fields as well. The way you just defined
unique is appropriate for integer numbers,
but not everything is quite so trivial.
Is human face unique? What about picture of the same person taken at 5, 15,
25, 45 years of age?
Is it the same picture or completely different? Faces of identical twins?
The "uniqueness" is defined by what you need to accomplish, not by some
god-given attribute of the object,
otherwise no two things are the same and "unique" loses all meaning.
Best,
Igor
On Thu, Feb 19, 2015 at 12:54 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu>
wrote:
> 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
>
>
>
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