From owner-chemistry %-% at %-% ccl.net Thu Sep 29 14:23:01 2011
From: "Mikko Vainio mikko.vainio|a|abo.fi" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL: Molecular geometry similiary
Message-Id: <-45554-110929122131-712-w/T0JS2maq2/SEAHaMJ5nQ{=}server.ccl.net>
X-Original-From: Mikko Vainio <mikko.vainio/./abo.fi>
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Date: Thu, 29 Sep 2011 18:21:14 +0200
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Sent to CCL by: Mikko Vainio [mikko.vainio^^^abo.fi]
On 09/29/2011 10:28 AM, Sergio Manzetti sergio.manzetti,gmail.com wrote:
> Dear CCL.
> Does someone know of a program that plots the similiary between two 
> molecules in terms of geomtrical shape and  features? It doesn't have 
> to include types of bonds etc, but only shape, size and form.
>
> Sergio

Hi Sergio,

ShaEP is a free-of-charge program that can superimpose molecular 
structures by maximizing their volume overlap. By default, it also takes 
into account the electrostatic potential of the molecules but that can 
be turned off. You can download ShaEP for Windows, Linux, Mac, or 
FreeBSD from
http://users.abo.fi/mivainio/shaep/

Cheers,
Mikko