Bob,
I'm not sure, but I think his point is that for cheminformatic purposes it's
best to stick with the ground rules. Maybe I don't read him correctly.
Otis
Sent from my iPad
> On Dec 7, 2015, at 10:14 AM, Robert Hanson <hans...@stolaf.edu> wrote:
>
> NCI has it right. I will request that PubChem change their structure.
>
>> On Mon, Dec 7, 2015 at 7:41 AM, Otis Rothenberger <osrot...@chemagic.com>
>> wrote:
>> All,
>>
>> Since PubChem is one or Jmol’s sdf resources, Jmol users might be interested
>> in this CCCE Newsletter contribution by Sunghwan Kim, a Staff Scientist at
>> PubChem:
>>
>> http://confchem.ccce.divched.org/comment/847#comment-847
>>
>> The response is an exercise in cheminformatics, a point of view that 3d
>> viewer types need to keep in mind. PubChem and Resolver are first and
>> foremost cheminformatics tools.
>>
>> Here’s a item from the post that might pique your interest:
>>
>> "While this default conformer has the lowest energy among all other
>> conformers in the conformer model, the energy is calculated using a variant
>> of MMFF94 (not MMFF94), which excludes *coulombic* terms."
>>
>> Otis
>>
>> --
>> Otis Rothenberger
>> o...@chemagic.com
>> http://chemagic.com
>>
>>
>>
>>
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>
>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Department of Chemistry
> 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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> Use one codebase in this all-in-one HTML5 development environment.
> Design, debug & build mobile apps & 2D/3D high-impact games for multiple OSs.
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Give your users amazing mobile app experiences with Intel(R) XDK.
Use one codebase in this all-in-one HTML5 development environment.
Design, debug & build mobile apps & 2D/3D high-impact games for multiple OSs.
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