Is there a convenient way of distinguishing molecules when there is more
than one in the asymmetric unit? In this case, I am not referring to
macromolecules or PDB files, which have the handy "chain ID", but rather
small organic molecules loaded from cif files. I'm looking to
(automatically) calculate and display as measurements close contacts between
molecules in the crystal (packing contacts) and all is fine when I do
something like:
load molecule.cif {1 1 1};
set measurements angstroms;
measure RANGE 1.6 3.2 (symmetry) (not symmetry);
until I ran into a case where there were two individual molecules in the
asymmetric unit & thus both were "not symmetry. I've been trying approaches
with "CONNECTED" (and not connected), but haven't really found anything
satisfactory as yet.
Any suggestions? Thanks!
-Tom
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