Subject: Re: CCL:molecular surface area and volume

From: [email-masked] (Chris Chen)
Date: Fri, 15 Jul 94 13:09:22 -0700

Hi,
You may like to rtry QUANTA from MSOI and voiVOID from QCPE
to for your calculatonion.
Chris
[email-masked]

	-- San Diego, the finest city in the Sattetates

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From: [email-masked] (Graham Hurst)
Date: Fri, 15 Jul 1994 17:05:28 -0400

Hi Heather,

The ChemPlus set of extensions to HyperChem includes a QSAR Properties
module that can calculate surface area and volume using the same radii.
The radii are kept in a text file that you can edit if you want to use
different values.  You can also drive the calculation from a Windows
spreadsheet program (such as Excel) to collect volumes and surface areas
for a set of molecules into a spreadsheet. It can also calculate hydration
energy, Log P, refractivity, polarizability, mass and partial atomic
charges using published empirical methods.

For more information send email to [email-masked].

Cheers,

Graham
------------
Graham Hurst ([email-masked])
Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
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