CCL: Molecular geometry similiary



 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