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
