On 2013-11-16 03:27, Noel O'Boyle wrote: > Can you be a bit more specific with your question? After reading your > email twice I can't figure out exactly what the problem is. > > (I note in passing that PDB files are the worst possible way of > storing chemical data as they typically do not contain bond orders.)
My problem is I expect the software I write to be self-consistent and deterministic. So I expect it to create the same chem. comp. record for the same molecule. Then I take 8 different inputs allegedly describing the same molecule and get 5 different outputs. According to David it's because the inputs are broken -- that doesn't surprise me. I guess now I'll have to come up with a different test plan. Dima ------------------------------------------------------------------------------ DreamFactory - Open Source REST & JSON Services for HTML5 & Native Apps OAuth, Users, Roles, SQL, NoSQL, BLOB Storage and External API Access Free app hosting. Or install the open source package on any LAMP server. Sign up and see examples for AngularJS, jQuery, Sencha Touch and Native! http://pubads.g.doubleclick.net/gampad/clk?id=63469471&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
