CCL: Molecular geometry similiary
- From: Mikko Vainio <mikko.vainio/./abo.fi>
- Subject: CCL: Molecular geometry similiary
- Date: Thu, 29 Sep 2011 18:21:14 +0200
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