Subject: Re: CCL:XML and combinatorial chemistry

From: Peter Murray-Rust <[email-masked]>
Date: Wed, 28 Aug 2002 15:42:16 +0100

At 16:50 27/08/2002 -0700, Martin, Eric wrote:
>Dear CCL,
>
>Does CML or any other chemical XML application support combinatorial
>chemistry? Specifically, I have in mind Markush or generic structures with
>lists of R groups. Is specific support for Markush structures necessary or
>useful, or is there a way to do it with existing CML elements? The CML FAQ
>(http://www.xml-cml.org/faq/index.html) notes that "Heteromers" e.g.
>modified proteins, are difficult to represent, which suggests a Markush may
>be as well. Thanks in advance.

A superset of CML (CMLQuery) is being developed to support generic 
structures. (Queries and Markush are very similar as they represent a set 
of compounds rather than a single one.) The criteria we try to adopt for 
any new addition to CML include:
- does it cover a wide range of current practice?
- is it possible to support it in software? It must be relatively easy to 
implement and we need a working example before we feel happy about adding a 
feature.

Best

P.

(If you have a particular application in mind I would be happy to be mailed 
off-list).

>Regards, Eric
>___________________
>Eric Martin
>Chiron Corp, LSC 4.250
>4560 Horton St.
>Emeryville, CA 94608
>(510)923-3306
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