From owner-chemistry-: at :-ccl.net Fri Feb 13 08:46:00 2009 From: "Michel Petitjean petitjean.chiral*gmail.com" To: CCL Subject: CCL: Chemical library analysis tool Message-Id: <-38607-090213080831-21455-aDxnxl3b7JrQXOPiDPyawA[#]server.ccl.net> X-Original-From: Michel Petitjean Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 13 Feb 2009 14:08:20 +0100 MIME-Version: 1.0 Sent to CCL by: Michel Petitjean [petitjean.chiral{}gmail.com] Hi Sangeetha, You did not specify if you need to address 2D or 3D libraries. Anyway, please look at the MCG freeware on my web page: http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html MCG produce clusters on the basis of a dissimilarity array (or from numerical variables): you just have to generate these dissimilarities or distances (non necessarily euclidean) between compounds, so that it reflects what you need. The algorithm is O(N^3), N being the number of compounds. Best regards, Michel Petitjean, DSV/iBiTec-S/SB2SM (CNRS URA 2096), CEA Saclay, bat. 528, 91191 Gif-sur-Yvette Cedex, France. Phone: +331 6908 4006 / Fax: +331 6908 4007 E-mail: michel.petitjean*o*cea.fr, petitjean.chiral*o*gmail.com http://petitjeanmichel.free.fr/itoweb.petitjean.shape.html ....................................................................................................................... Sent to CCL by: "Sangeetha Vimal" [srdshigella,gmail.com] Hi all, Can someone suggest me a chemical library analysis tool, which can help in clustering/diversity analysis of chemical compounds in the database. Thanks Sangeetha