From chemistry-request@ccl.net Thu Nov 6 10:14:46 2003 Received: from mailserv.unb.ca (mailserv.unb.ca [131.202.3.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA6FEEVc010557 for ; Thu, 6 Nov 2003 10:14:14 -0500 Received: from gollum.unb.ca (gollum.unb.ca [131.202.3.51]) by mailserv.unb.ca (8.12.10/8.12.6) with ESMTP id hA6FEDdP011044 for ; Thu, 6 Nov 2003 11:14:13 -0400 Received: from gollum.unb.ca (localhost.localdomain [127.0.0.1]) by gollum.unb.ca (8.12.8/8.12.8) with ESMTP id hA6FEDjS019143 for ; Thu, 6 Nov 2003 11:14:13 -0400 Received: (from apache@localhost) by gollum.unb.ca (8.12.8/8.12.8/Submit) id hA6FECd1019138 for chemistry.-at-.ccl.net; Thu, 6 Nov 2003 11:14:12 -0400 Received: from athlon2.chem.unb.ca (athlon2.chem.unb.ca [131.202.171.176]) by webmail.unb.ca (IMP) with HTTP for ; Thu, 6 Nov 2003 11:14:12 -0400 Message-ID: <1068131652.3faa6544c4f16.-at-.webmail.unb.ca> Date: Thu, 6 Nov 2003 11:14:12 -0400 From: Joey Harriman To: CCL posting Subject: clustering database molecules MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 131.202.171.176 X-MailScanner-Information: Please contact the ISP for more information X-UNB-VirusScanner: Found to be clean X-UNB-SpamDetails: not spam (whitelisted), SpamAssassin (score=-0.6, required 5, SPAM_PHRASE_02_03, USER_AGENT, USER_AGENT_IMP) X-Spam-Status: No, hits=-0.3 required=7.0 tests=USER_AGENT_IMP version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) 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 ---------------------------------- Joey Harriman MSc Computational Chemistry University of New Brunswick Room 228 Toole Hall s808o.-at-.unb.ca 476-6543 ----------------------------------