On Aug 6, 2009, at 10:36 PM, Dina Schneidman wrote:
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.the right way to determine the element is from element field in pdb, since from atom type it can be ambiguous.
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.