No, a chemical structure must calculate a unique InChI, but a InChI might cover more then one chemical structure (because their are molecules that can be described by more than one chemical structure). And a chemical formula might be the most accurate (unique) description you have for a molecule (admittedly, unlikely today), however, that is why the InChI is layered. Ba adding and removing layers, InChI allows you how precisely you want to define uniqueness - that is important with molecules because there is no precise, universally valid definition for "unique molecule".
On Thu, Feb 19, 2015 at 2:06 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu> wrote: > On 2015-02-19 05:58, Greg Landrum wrote: >> >> On Thu, Feb 19, 2015 at 10:11 AM, Markus Sitzmann >> <markus.sitzm...@gmail.com <mailto:markus.sitzm...@gmail.com>> wrote: >> >> 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. > > Well unfortunately inchi states they're a 'unique identifier' which > means there must be 1 inchi for 1 molecule and it *should* work > perfectly. And then they say the only required 'layer' is the formula > which means a) it's not unique and b) how is "InChi=formula" better than > just "formula"? D'uh. > > Dimitri > > > ------------------------------------------------------------------------------ > 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 ------------------------------------------------------------------------------ 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
