From chemistry-request@ccl.net Sat Apr 16 07:48:46 2005 Received: from ppsw-6.csi.cam.ac.uk (ppsw-6.csi.cam.ac.uk [131.111.8.136]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3GBmcpo024831 for ; Sat, 16 Apr 2005 07:48:38 -0400 Received: from hermes-1.csi.cam.ac.uk ([131.111.8.51]:40537) by ppsw-6.csi.cam.ac.uk (smtp.hermes.cam.ac.uk [131.111.8.156]:25) with esmtpa (EXTERNAL:ab454) id 1DMlmr-0006Bc-KG (Exim 4.44) (return-path ); Sat, 16 Apr 2005 12:48:33 +0100 Received: from prayer by hermes-1.csi.cam.ac.uk (hermes.cam.ac.uk) with local (PRAYER:ab454) id 1DMlmr-0007EY-3b (Exim 4.43) (return-path ); Sat, 16 Apr 2005 12:48:33 +0100 From: Andreas Bender To: lei.wang~at~louisville.edu Cc: chemistry~at~ccl.net Subject: CCL:fingerprint generation software Date: 16 Apr 2005 12:48:33 +0100 X-Mailer: Prayer v1.0.13 X-Originating-IP: [131.111.121.25] Message-ID: Mime-Version: 1.0 Content-Type: text/plain; format=flowed; charset=ISO-8859-1 Sender: ab454~at~hermes.cam.ac.uk X-Cam-ScannerInfo: http://www.cam.ac.uk/cs/email/scanner/ X-Cam-AntiVirus: No virus found X-Cam-SpamDetails: Not scanned X-Spam-Status: No, score=0.5 required=5.0 tests=FROM_ENDS_IN_NUMS autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Dear Lei, > I want to generate finger-prints for my chemical database. and > want to use such info to do sub-structure or similarity search. > What software could I use? Encouraged by your e-mail I just made my similarity searching tool, MOLPRINT 2D(*), freely available for download and local installation: Please visit http://www.molprint.com to access the program. You are asked to provide an e-mail address so I can inform you of new program versions etc., but if you're "afraid" of those e-mails there's no requirement for registration. The program uses fragment-based features; further details can be found in the downloadable package which includes all necessary programs (for Intel Linux and IRIX) and scripts as well as a manual with a walked-through sample similarity searching run. Please feel free to contact me in case of any questions. Best wishes for your work, Andreas (*) Bender, A., et al. J. Chem Inf. Comput. Sci 2004, 44, 170 - 178. Bender, A., et al. J. Chem Inf. Comput. Sci 2004, 44, 1708 - 1718. -- Andreas Kieron Patrick Bender http://www.andreasbender.de