From chemistry-request@ccl.net Wed Sep 1 01:44:28 2004 Received: from mail.sysarris.soft.net (mail.sysarris.soft.net [164.164.144.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i816iOuu025705 for ; Wed, 1 Sep 2004 01:44:26 -0500 Received: from RAJUV (mobyz.setech.soft.net [164.164.144.12]) (authenticated) by mail.sysarris.soft.net (8.11.2/8.11.2) with ESMTP id i816iZx06618 for ; Wed, 1 Sep 2004 12:14:35 +0530 From: "Raju Vishwanathan" To: Subject: Problem encountered in Marvin Editor Date: Wed, 1 Sep 2004 12:22:46 +0530 Message-ID: <000401c48ff0$4a813040$6666a8c0=at=agi.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.2 required=7.5 tests=EXCUSE_16 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi CCL memebers, I am working on 2D MDL Mol files. My existing 2D Mol files were opened in Marvin Editor and again saved it as (.MOL) file. Just curious enough to check the Mol structure file. And to my surprise the Co-ordinates for the same structure has changed. (Though the structure is the same). I repeated this for my all structures, co-ordinates have changed. Has anybody tried this and already reported. Please let me know. I repeated this with all my 3D MDL Mol files. The same co-ordinate problem is repeating! This has serious implications in 3D descriptors??? The 3D descriptor values no longer remain the same for the same structure. I would be glad if you could give your comments and feedback to solve this problem!!!!!!! Thanking you, Warm Regards, Raju Vishwanathan Sr. Consultant SysArris Software # 120 A, Elephant Rock Road, III Block, Jayanagar,( Opp to HSBC ATM ). Bangalore-560011 India. Tel. No. 91-80-26654965,26655052,26642690, Fax No. 91-80-26650374 <> The information in this message is conf dential and may be legally privileged. It is intended solely for the addressee. Access to this message by anyone else is unauthorised. If you are not the intended recipient, any disclosure, copying, or distribution of the message, or any action or omission taken by you in reliance on it, is prohibited and may be unlawful. Please immediately contact the sender if you have received this message in error.Thank you.