From: Egon W. <ego...@gm...> - 2008-10-26 14:30:29
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On Sun, Oct 26, 2008 at 3:23 PM, Rajarshi Guha <rg...@in...> wrote: >> no idea why the SDFile reader is >> actually perceiving atom types... not sure if it should at all... > > Well one could argue that exact mass is not really an atom type > property so it is OK for it to be set (though it should then be set > by all readers) What I mean, is that SDFileReader should just reproduce exactly what is in the file, and nothing more. So, exact masses in the file should be read from the file only, and not set from (some) common knowledge... Egon -- ---- http://chem-bla-ics.blogspot.com/ |