What you could do is just give standard atoms labels like "Et" and "H2O"
$ load $caffeine
$ select _N
4 atoms selected
$ label "OK"
$ select label="OK"
4 atoms selected
Bob
On Wed, Jul 18, 2012 at 11:56 AM, Andreas Truszkowski
<[email protected]>wrote:
> Hi Angel,
>
> Am 18.07.2012 18:41, schrieb Angel Herráez:
> > I don't think you can define your own symbols. After all, they are
> > element symbols with precise chemical meaning. The XYZ reader expects
> > to see them.
> Ok. I was afraid of that :). So I have to define and write my own
> filter GUI. Fortunately, the scripting API is very powerful.
>
> Kind Regards,
> Andreas
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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