Subject: clustering database molecules

From: Joey Harriman <s808o.-at-.unb.ca>
Date: Thu, 6 Nov 2003 11:14:12 -0400

Hi,

I am trying to cluster a database of a tetrapeptide with different geometries.  I am
currently using MOE and have tried varying fingerprints (at the 99%) threshold with no
success.  Does anyone have a good system for clustering different geometries of the
same molecule from a database?  Thanks in advance for any help you can offer.

Joey

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Joey Harriman
MSc Computational Chemistry
University of New Brunswick
Room 228
Toole Hall
s808o.-at-.unb.ca
476-6543
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