From chemistry-request@ccl.net Wed Oct 22 12:46:49 2003 Received: from mr1.cc.ic.ac.uk (mr1.cc.ic.ac.uk [155.198.5.111]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9MGkIMV017789 for ; Wed, 22 Oct 2003 12:46:18 -0400 Received: from rzepa-g5.ch.ic.ac.uk ([155.198.36.88]) by mr1.cc.ic.ac.uk with esmtp (Exim 3.36 #1) id 1ACM7m-0002vM-01 for chemistry~at~ccl.net; Wed, 22 Oct 2003 17:46:18 +0100 Mime-Version: 1.0 X-Sender: rzepa~at~argon.ch.ic.ac.uk Message-Id: In-Reply-To: References: Date: Wed, 22 Oct 2003 17:46:12 +0100 To: chemistry~at~ccl.net From: "Rzepa, Henry" Subject: Re: CCL:XDfile format Reviews Content-Type: text/plain; charset="us-ascii" X-Spam-Status: No, hits=-1.0 required=7.0 tests=IN_REP_TO,REFERENCES version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) >MDL is not working on converting the structure data into XML format. Much >work has been done by the CML group and we see no need to repeat their work. >Our focus in on high volume structural data processing and compact >representations are required to give the best performance. The XDfile can >accommodate any structural data format and we believe that a CML >representation can be used in the file. And just to remind people that information about CML can be found at http://cml.sourceforge.net/, including how to subscribe to cml-discuss (where the current topic is CMLComp, as I believe Peter has already posted to this list). -- Henry Rzepa. +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK.