OK, I got it. In generating models, Jmol was not establishing this
connection:
C4 C6 2_855 1.393(3)
I can't get access to my VPN here at the Gordon Conference on Visualization,
but as soon as I get back tomorrow I will upload a new version of Jmol 12.1.
BOb
On Thu, Jul 14, 2011 at 6:53 PM, Robert Hanson <[email protected]> wrote:
> 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
>
--
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
------------------------------------------------------------------------------
AppSumo Presents a FREE Video for the SourceForge Community by Eric
Ries, the creator of the Lean Startup Methodology on "Lean Startup
Secrets Revealed." This video shows you how to validate your ideas,
optimize your ideas and identify your business strategy.
http://p.sf.net/sfu/appsumosfdev2dev
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