From: Egon W. <ego...@gm...> - 2009-02-08 07:04:20
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On Sat, Feb 7, 2009 at 9:25 PM, gilleain torrance <gil...@gm...> wrote: > Yes, they would be changed in the file. If you open a molfile with > large coordinates, then save it as a molfile, it will change the > coordinates. Just because the specifications say the units should be > such and such, doesn't mean that the user expects that this will > happen! Ah, now I understand. You are correct about that. I'll make it customizable. BTW, clearly the input would be broken then... > Maybe it doesn't matter very much - the only circumstance in which I > think that it could is if another program needed the coordinates in a > particular scale. Well, if the specs define angstrom scale, a lot of software will expect that, I guess. Egon -- ---- http://chem-bla-ics.blogspot.com/ |