On 2013-11-14 06:43, David Hall wrote: > I'm unsure why you make comments saying that you doubt isotope.txt is > not where information about isotopes lives for openbabel.
I was confused by 31.9988 and the fact that setting carbon isotope to 7 didn't throw an (e.g.) ArrayOutOfBounds. I then realised it's 2 * oxygen and OB is silently setting carbon mass to 0. ... Openbabel is > open source and quickly scanning the code shows that it indeed does read > that file. And the 15 isotopes above for carbon are those in that file. > Your scepticism is largely unwarranted. Yeah well. I saw that OBIsotopeTable looks like there must be one per element and I saw one "isotab" extern global and grep didn't show when or where it's initialized. Those things put together didn't make sense. Add years of dealing with "academic code" and call me jaded and sceptical, yes. ;) 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
