From chemistry-request@ccl.net Wed Oct 22 03:36:56 2003 Received: from wn1.sci.kun.nl (wn1.sci.kun.nl [131.174.8.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9M7aOMV029459 for ; Wed, 22 Oct 2003 03:36:25 -0400 Received: from ac12.sci.kun.nl by wn1.sci.kun.nl via ac12.sci.kun.nl [131.174.179.19] with ESMTP id h9M7aNkI013343 (8.12.10/3.58); Wed, 22 Oct 2003 09:36:24 +0200 (MEST) From: "E.L. Willighagen" Reply-To: egonw*at*sci.kun.nl To: Keith Taylor Subject: Re: CCL:XDfile format Reviews Date: Wed, 22 Oct 2003 09:36:23 +0200 User-Agent: KMail/1.5.4 Cc: chemistry*at*ccl.net, CHMINF-L*at*LISTSERV.INDIANA.EDU References: In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-Id: <200310220936.23550.egonw*at*sci.kun.nl> X-Spam-Status: No, hits=-2.5 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,QUOTED_EMAIL_TEXT,REFERENCES, REPLY_WITH_QUOTES,USER_AGENT_KMAIL version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) On Tuesday 21 October 2003 23:33, Keith Taylor wrote: > MDL has developed a data interchange format for use in our new generation > of chemical information systems. The new format, the XDfile, is based on > XML. In anticipation of its wider use for chemical data interchange, we > have published the format in an update to the MDL(r) CTfile Format > document. > > CTfile.pdf (version October 2003) may be downloaded from our web site. Good to see that you are picking up XML. Unfortunately, it seems that only the metadate is being marked up, and not the chemistry itself. Is MDL working on converting the MDL mol format to XML too? kind regards, Egon -- egonw*at*sci.kun.nl PhD on Molecular Representation in Chemometrics Nijmegen University http://www.cac.sci.kun.nl/people/egonw/ GPG: 1024D/D6336BA6 From chemistry-request@ccl.net Wed Oct 22 11:07:02 2003 Received: from mailrelay.mdli.com (mail.mdli.com [208.200.221.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9MF6VMV014956 for ; Wed, 22 Oct 2003 11:06:31 -0400 Received: from exch-sl02.mdli.com (exch-sl02.mdli.com [172.16.3.10]) by mailrelay.mdli.com (Postfix) with ESMTP id 25995B5FBF; Wed, 22 Oct 2003 08:06:31 -0700 (PDT) Received: by exch-sl02.mdli.com with Internet Mail Service (5.5.2653.19) id <4M78FR7A>; Wed, 22 Oct 2003 08:06:30 -0700 Message-ID: From: Keith Taylor To: "'egonw{at}sci.kun.nl'" Cc: chemistry{at}ccl.net, CHMINF-L{at}LISTSERV.INDIANA.EDU Subject: RE: CCL:XDfile format Reviews Date: Wed, 22 Oct 2003 08:06:30 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain X-Spam-Status: No, hits=-0.7 required=7.0 tests=CLICK_BELOW,EMAIL_ATTRIBUTION,MSG_ID_ADDED_BY_MTA_3, ORIGINAL_MESSAGE,QUOTED_EMAIL_TEXT 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. Keith T Taylor MDL Information Systems Inc. For contact information, click below: -----Original Message----- From: E.L. Willighagen [mailto:egonw{at}sci.kun.nl] Sent: Wednesday, October 22, 2003 12:36 AM To: Keith Taylor Cc: chemistry{at}ccl.net; CHMINF-L{at}LISTSERV.INDIANA.EDU Subject: Re: CCL:XDfile format Reviews On Tuesday 21 October 2003 23:33, Keith Taylor wrote: > MDL has developed a data interchange format for use in our new > generation of chemical information systems. The new format, the > XDfile, is based on XML. In anticipation of its wider use for chemical > data interchange, we have published the format in an update to the > MDL(r) CTfile Format document. > > CTfile.pdf (version October 2003) may be downloaded from our web site. Good to see that you are picking up XML. Unfortunately, it seems that only the metadate is being marked up, and not the chemistry itself. Is MDL working on converting the MDL mol format to XML too? kind regards, Egon -- egonw{at}sci.kun.nl PhD on Molecular Representation in Chemometrics Nijmegen University http://www.cac.sci.kun.nl/people/egonw/ GPG: 1024D/D6336BA6 From chemistry-request@ccl.net Wed Oct 22 11:07:58 2003 Received: from mailrelay.mdli.com (mail.mdli.com [208.200.221.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9MF7RMV015017 for ; Wed, 22 Oct 2003 11:07:27 -0400 Received: from exch-sl02.mdli.com (exch-sl02.mdli.com [172.16.3.10]) by mailrelay.mdli.com (Postfix) with ESMTP id 26481B5F11; Wed, 22 Oct 2003 08:07:27 -0700 (PDT) Received: by exch-sl02.mdli.com with Internet Mail Service (5.5.2653.19) id <4M78FR7K>; Wed, 22 Oct 2003 08:07:26 -0700 Message-ID: From: Keith Taylor To: "'egonw_at_sci.kun.nl'" Cc: chemistry_at_ccl.net, CHMINF-L_at_LISTSERV.INDIANA.EDU Subject: RE: CCL:XDfile format Reviews Date: Wed, 22 Oct 2003 08:07:26 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain X-Spam-Status: No, hits=-0.7 required=7.0 tests=CLICK_BELOW,EMAIL_ATTRIBUTION,MSG_ID_ADDED_BY_MTA_3, ORIGINAL_MESSAGE,QUOTED_EMAIL_TEXT 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. Keith T Taylor MDL Information Systems Inc. For contact information, click below: -----Original Message----- From: E.L. Willighagen [mailto:egonw_at_sci.kun.nl] Sent: Wednesday, October 22, 2003 12:36 AM To: Keith Taylor Cc: chemistry_at_ccl.net; CHMINF-L_at_LISTSERV.INDIANA.EDU Subject: Re: CCL:XDfile format Reviews On Tuesday 21 October 2003 23:33, Keith Taylor wrote: > MDL has developed a data interchange format for use in our new > generation of chemical information systems. The new format, the > XDfile, is based on XML. In anticipation of its wider use for chemical > data interchange, we have published the format in an update to the > MDL(r) CTfile Format document. > > CTfile.pdf (version October 2003) may be downloaded from our web site. Good to see that you are picking up XML. Unfortunately, it seems that only the metadate is being marked up, and not the chemistry itself. Is MDL working on converting the MDL mol format to XML too? kind regards, Egon -- egonw_at_sci.kun.nl PhD on Molecular Representation in Chemometrics Nijmegen University http://www.cac.sci.kun.nl/people/egonw/ GPG: 1024D/D6336BA6 From chemistry-request@ccl.net Wed Oct 22 13:54:07 2003 Received: from wn1.sci.kun.nl (wn1.sci.kun.nl [131.174.8.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9MHrZMV020985 for ; Wed, 22 Oct 2003 13:53:35 -0400 Received: from dialin-12.sci.kun.nl by wn1.sci.kun.nl via dialin-12.sci.kun.nl [131.174.9.12] with ESMTP id h9MHrYkI022772 (8.12.10/3.58); Wed, 22 Oct 2003 19:53:34 +0200 (MEST) From: "E.L. Willighagen (Egon)" Reply-To: egonw{at}sci.kun.nl To: Keith Taylor Subject: Re: CCL:XDfile format Reviews Date: Wed, 22 Oct 2003 19:51:16 +0200 User-Agent: KMail/1.5.1 Cc: chemistry{at}ccl.net References: In-Reply-To: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-Id: <200310221951.16687.egonw{at}sci.kun.nl> X-Spam-Status: No, hits=-2.5 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,QUOTED_EMAIL_TEXT,REFERENCES, REPLY_WITH_QUOTES,USER_AGENT_KMAIL version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) On Wednesday 22 October 2003 17:06, Keith Taylor wrote: > 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. That's interesting... the PDF did not list this option, so I guess the MDL software does not support files with CML content in it? Egon -- PhD Molecular Representation in Chemometrics Laboratory of Analytical Chemistry http://www-cac.sci.kun.nl/people/egonw.html