Bob,
This problem of selecting molecules in the unit cell is a general
problem - I would like the user to be able to interactively build up the
packing diagram (of any compound) based on, e.g., hydrogen bonding like I
did using a big PDB file in :
http://macxray.chem.upenn.edu/cells/99027cellFrame.html
This can be done, as above, with a PDB file that includes all of the
molecules that you will eventually want to display. But, of course, this
requires that you figure out everything beforehand, write the PDB file and
then write a script to (kind of) re-trace the process. I would like it to
be more interactive.
But you have given me some ideas to play with -- thanks.
Pat Carroll
Chem Dept
U of Penn
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