On Aug 6, 2009, at 10:36 PM, Dina Schneidman wrote:
the right way to determine the element is from element field in pdb,
since from atom type it can be ambiguous.
When is it ambiguous? Is if often enough that we care? Certainly some
have have no element (eg water), but for those it doesn't really
matter what gets written out.
if the element is not
determined and stored when the pdb is read than the information is
lost. I suggest just to fix the writer.