From chemistry-request \\at// ccl.net Wed Dec 1 13:37:30 2004 Received: from www.eyesopen.com (eyesopen.com [208.41.78.163]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iB1IbSH9028495 for ; Wed, 1 Dec 2004 13:37:28 -0500 Received: from eyesopen.com (208-41-78-162.client.dsl.net [208.41.78.162]) (authenticated) by www.eyesopen.com (8.11.6/8.11.6) with ESMTP id iB1HYge07210; Wed, 1 Dec 2004 10:34:42 -0700 Message-ID: <41AE12D1.6080807!at!eyesopen.com> Date: Wed, 01 Dec 2004 11:52:01 -0700 From: George Vacek Organization: OpenEye Scientific Software User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.0.2) Gecko/20030208 Netscape/7.02 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Jiri Krechl , CHEMISTRY!at!ccl.net Subject: Re: CCL:smiles to sdf converter References: <005401c4d7be$69a38a20$c964a8c0!at!spechem.cz> Content-Type: text/plain; charset=windows-1250; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=1.9 required=7.5 tests=MY_DSL,NO_COST autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net > I am looking for a smiles to sdf converter able to run on PC/Win. What do you mean by SMI to SDF conversion? For what purpose? You can use the babel2 script that is shipped with the OEChem Toolkit to make the direct conversion. The information will be put into the right format, but the coordinates will be 0.00 because SMI actually doesn't have any coordinate information. [Matt Stahl, who wrote Babel with Pat Walters, is one of the authors of OEChem]. You can use OGHAM to convert SMI into 2D coordinates suitable for depiction (and also do the depictions). If you want to generate 3D coordinates check out OMEGA, which will generate full conformational ensembles. All of our software runs on a multitude of platforms, including Windows. More information on all three is at http://www.eyesopen.com/products/ It's not clear from your signature where you are working, but for non-commercial use, all OpenEye software is available at no charge. Regards, George Vacek VP, Business Development OpenEye Scientific Software vacek!at!eyesopen.com 505.473.7385 ********************************************************************* OpenEye recently announced the following software releases: EON 1.0, WABE 1.3, QUAC PAC 1.1, OMEGA 1.8, FRED 2.0 http://www.eyesopen.com/about/news/press_releases/ *********************************************************************