A force-directed
layout<http://en.wikipedia.org/wiki/Force-directed_graph_drawing> .
It's useful if you don't need the accuracy of molecular dynamics, and
instead just want a semi-realistic layout for interaction with a 3D
molecule.
I'm not familiar with CACTUS. A quick google suggests the service only
works if they already have the structure with positional data in their
database.
I didn't realise this. I'll implement a simple force-directed layout class
to do it locally instead.
Thanks Bob.
David
On 2 February 2013 20:47, Robert Hanson <[email protected]> wrote:
> What is a "layout"? Jmol uses the CACTUS server at NIH/NCI to translate
> SMILES strings to 3D.
>
>
> On Sat, Feb 2, 2013 at 7:44 PM, N David Brown <[email protected]> wrote:
>
>> The documentation notes that SMILES layouts are generated remotely via
>> HTTP.
>>
>> Is the service providing the force-generated layout storing any
>> information about these structures?
>>
>> I wouldn't want sensitive data to be accessed by others.
>>
>> Many thanks,
>>
>> David
>>
>>
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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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