Subject: Re: CCL:Release of CML2.0 (Chemical Markup Language) ...

From: Alk Dransfeld <[email-masked]>
Date: Wed, 20 Nov 2002 11:00:59 +0100

Dear Computational Chemists (CCs),

The dedication of a complete namespace
( Computational Chemistry Markup Language, CCML )
to CCs in CML2 shows how important this field of research is.

The main aspect of storing results in archives and/or
dictionaries, whether CML based or not, is for CCs to
be able to REtrieve instead of REcalculate. Therefore,
an effective mechanism to find things in CML is essential.

On  Tue, 19 Nov 2002 09:59:10, Peter Murray-Rust wrote:
> ...
> Several other modules are under active development
> - Computational Chemistry Markup Language (CCML) ...
> - CMLReaction. CML already supports reactions ...
> - CMLQuery. This is being built on the emerging XML Query language
> ...

Why wait for an "emerging XML Query language"
when the Xpath mechanism is already developed under surveillance
of W3C and is already supported in various toolkits (for instance
the PERL module XML::XPath from http://xml.sergeant.org/xpath.xml) ?
Is Xpath ( http://www.w3.org/TR/xpath )
inappropriate to deal with CML?
Is this because the addressability
in CML is poor?

I think CCs community should follow this weeks CLRC meeting
in United Kingdom to see where+how they go and look for
data.

Best regards
-Alk.