CCL: Topological descriptor of 'molecular length'

[Wolf Ihlenfeldt <wdi++xemistry.com>]

I'd say the simplest descriptors meeting your requirement are the
 principal moments of intertia, or in your case, the ratio between
 them.

They are trivial to compute (just Eigenvectors of the atomic
 coords).

On Wed, Aug 29, 2012 at 11:44 PM, Joaquin Barroso Flores joaco_barroso_-_yahoo.com <owner-chemistry _ ccl.net> wrote:

Dear CCLers,

Is anybody aware if there is a molecular descriptor of the molecular length/shape and the proper software to calculate it?
I'd like to find a way to systematically treat rod-shaped or rod-like shaped molecules as a simple vector (with arbitrary direction imposed systematically under a suitable criterion) in order to have a shape-size descriptor of these molecules.

Thanks in advanced for any help provided to this question.

Greetings from Mexico

Â

=======================================================
Joaquin Barroso-Flores, Ph. D.
Centro Conjunto de Investigacion en Quimica Sustentable
Instituto de Quimica
UNAM

-> http://joaquinbarroso.wordpress.com

joaquin.barroso''a''gmail.com

"BlogastronomÃa": http://joaquinbarroso.blogspot.com
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