Re: [Joelib-help] molecular volume?

[Joerg K. W. <we...@in...>]

Hello Richard,

> Great package, first of all!  I finally got started working with it.  As 
> for my question, is there a class that contains a method to calculate 
> molecular volume?  I noticed atom VDW volume, but was interested in the 
> whole volume. thank you for your consideration.
thank's, it contains a lot of work and is still in development progress.

No, but it contains MolarRefractivity (MR) by using a GroupContribution 
algorithm developed by Stephen Jelfs.
http://www-ra.informatik.uni-tuebingen.de/software/joelib/tutorial/descriptors/descriptors.html

for more informations see e.g.:
http://www.ualberta.ca/~csps/JPPS5(3)/R.Carrasco/molecular.htm
"...the molar refractivity represents the real volume of the molecules. 
Molar refractivity..."

> Richard Kho
Regards, Joerg


-- 
Dipl. Chem. Joerg K. Wegner
Univ. Tuebingen, Computer Architecture, Sand 1, D-72076 Tuebingen, Germany
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