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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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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