On 2015-02-19 07:27, Markus Sitzmann wrote: > No, a chemical structure must calculate a unique InChI, but a InChI > might cover more then one chemical structure
Heh. I could swear last time I read the description it specifically mentioned databases. In the database context 'unique' has a specific well-defined meaning and that is *not* 'more than one'. Now I don't see it in the official blurbs, only pikiwedia mentions databases. > ... there is no precise, universally valid > definition for "unique molecule". "On two occasions I have been asked, 'Pray, Mr. Babbage, if you put into the machine wrong figures, will the right answers come out?' I am not able rightly to apprehend the kind of confusion of ideas that could provoke such a question." Works for 'undefined figures', too. 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
