On 02/19/2015 12:29 PM, Igor Filippov wrote: >> No. there's only one definition if unique > This is way too simplistic. The definition of "unique" depends on the > application.
There is a context to this thread. The application was spelled out in Markus and Greg's >> Well, at least you said something important: "conversion of InChI to >> molecules is something that's not in general guaranteed to work >> perfectly" - and this is by design like this because InChI is an >> identifier, not a molecule representation. Unfortunately, many people >> seemed to forget about this :-) >> > Yes, yes they do. Persons' faces and other disciplines have nothing to do with it. (Note, however, the face recognition people actually get "simplistic integer numbers" so their unique keys tend to be based on well-defined metrics and factor in isometries and other fun math stuff. Unlike IUPAC and InChI.) -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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