Subject: Re: CCL:XDfile format Reviews

From: "E.L. Willighagen" <egonw*at*sci.kun.nl>
Date: Wed, 22 Oct 2003 09:36:23 +0200

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: Keith Taylor <K.Taylor_at_mdl.com>
Date: Wed, 22 Oct 2003 08:07:26 -0700

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:
<https://www.cardscan.net/v/?id=982ow%2BAF0ZDfyni8tNYYYhRR7g=>

-----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.
>

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