- symmetry. How do we apply symmetry so that the exact molecule is built? e.g. if a water sits on a 2-fold axis, only one O and one H are reported.
- translation. By default Jmol moves all the atoms into the unit cell (0,0,0)-> (1,1,1). In fact most authors create a joined-up molecule. Could the default be to use the authors coordinates rather than this translation?
- disorder. Many structures have disordered atoms. The authors often annotate them, fairly consistently, into disorder groups. Thus just one group can be selected. It could be useful to have a visual display that an atom had been selected as disordered (perhaps darker or semi-transparent?). Also disordered atoms in different groups should probably never be joined to each other
I think everyone was impressed with the Jmol display
P.
Miguel
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
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