David,
On InChI, SMILES, and most common IUPAC, the Resolver structure is calculated
by CATVS. Name is look-up.
http://www2.ccc.uni-erlangen.de/software/cactvs/whatis.html
Otis
--
Otis Rothenberger
o...@chemagic.com
http://chemagic.com
On Feb 2, 2013, at 4:07 PM, N David Brown wrote:
> A force-directed layout . 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 <hans...@stolaf.edu> 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 <hubd...@gmail.com> 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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