Calculation of molecular dimensions

General Discussion
1

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2

Dear Avogadro discussion list members,

For research purposes, I’m looking for a software package that is able
to calculate the size of organic molecules with weights ranging from
200 to 500 g/mole, as either an equivalent spherical diameter, or
dimensions along the 3 axes. Is there a tool within Avogadro that
calculates molecular size ?

Kind regards, Arnout

3

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Until June 29, 2013 all the emails will be automatically forwarded to
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4

Avogadro does have a measure tool, which allows you to measure between atoms, and several features (e.g., the align tool) that allow you to align a molecule to a particular reference frame.

For research purposes, I’m looking for a software package that is able
to calculate the size of organic molecules with weights ranging from
…
calculates molecular size ?

But your question makes it sound like you want to do this for a large batch of molecules. If so, I’d suggest you look at writing a little script, e.g., with Pybel:
http://openbabel.org/docs/2.3.1/UseTheLibrary/Python_Pybel.html

Hope that helps,
-Geoff