From chemistry-request@ccl.net Thu Nov 18 02:03:44 2004 Received: from gveu50.emea.givaudan.com (mail-external3.givaudan.com [57.66.141.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iAI73fMh029956; Thu, 18 Nov 2004 02:03:41 -0500 To: Uwe Richter Cc: chemistry^at^ccl.net, "Computational Chemistry List" Subject: Re: CCL:Kekule structure asignment - again MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.11 July 24, 2002 Message-ID: From: andras.borosy^at^givaudan.com Date: Thu, 18 Nov 2004 08:12:45 +0100 X-MIMETrack: Serialize by Router on gvedoh01/H/Givaudan(Release 5.0.12 |February 13, 2003) at 18/11/2004 08:17:40, Serialize complete at 18/11/2004 08:17:40 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=2.0 required=7.5 tests=IMPRONONCABLE_1,NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id iAI73iMh029970 Dear Mr. Richter For academic users MOLOC is free (www.moloc.ch). This is a molecular modeling package designed with emphasis on high interactivity and contains almost everything what is needed in computer-aided molecular design. Best regards, Dr. Andras Borosy Seniour Scientist Delivery Systems, Fragrance Research Givaudan Schweiz AG Ueberlandstr. 138 8600 D|bendorf Switzerland tel: + 41-1-8242164 fax: +41-1-8242926 e-mail: andras.borosy^at^givaudan.com Uwe Richter Sent by: "Computational Chemistry List" 17.11.2004 17:45 To: chemistry^at^ccl.net cc: Subject: CCL:Kekule structure asignment - again Dear colleagues, thanks for the responses so far. Apparently my question was not formulated clear enough. Having pdb files containing organic molecules but no connectivity records most programs (pymol,sybyl,cactus,babel,weblab viewer ...) are able to convert the structure to various formats. However, in most cases, multiple bonds, aromatic systems etc are not recognized (correctly) just > from the atomic coordinates. Thus a phenyl ring will turn up as cyclohexyl and so on. I am sure there is software around which can do this task properly. Thanks again, Uwe (I just tried MOE - no failures up to now, but this isn't exactly freeware.) -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY^at^ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST^at^ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jlabanow^at^nd.edu (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+