Nice concise summary in that link, Otis. Thank you for elucidating.
David
On 2 February 2013 21:34, Otis Rothenberger <[email protected]> wrote:
> 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
> [email protected]
> http://chemagic.com
>
>
> On Feb 2, 2013, at 4:07 PM, N David Brown wrote:
>
> 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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> Make your web apps faster with AppDynamics
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