Simon,
I'll take a look at this and get back to you. I'm a bit surprised that Jmol
can't handle it directly, but here's how you do it:
load c:/temp/t.cif {444 666 1}
x = {*}.find("smarts","[r6]")
display within(molecule, x) and within(molecule, cell=555)
That says, "Show me all the molecules that cross into cell 555 and contain
six-membered rings.
Bob
On Thu, Jul 14, 2011 at 4:43 PM, <[email protected]> wrote:
> I'm having trouble obtaining a 'molecular view' from a CIF (attached) -
> seems very difficult to obtain a connected molecule for one of the moities
> (as well as jmols 'molecular load', I've tried various unit-cell loads
> coupled with scripts to find and display the connected molecules).
>
> Any help or pointers would be greatly appreciated.
>
> Cheers
>
> Simon Westrip
>
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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