RE: [cml/ccml-discuss] Can I get information about CMLComp?

[Taezoon P. <tz...@pu...>]

Thank you very much for all your kind and rapid responses.

For the data I am dealing with, I need to include alpha orbital energy,
dipole moment into the documents. Also, I am wondering how I can put
primitive Gaussian into atomic basis function.

The "DTD/schema" contents of www.xml-clm.org is not up to date. It does not
include link of CMLReact and CMLComp schema whereas cml.sourceforge.net has.
If somebody who has an access to www.xml-clm.org could update the content,
It would be very helpful because Google shows www.xml-cml.org first. :)

Thank you.

Taezoon Park

-----Original Message-----
From: Peter Murray-Rust [mailto:pm...@ca...]
Sent: Monday, February 09, 2004 12:16 PM
To: Park, Taezoon .; cml...@li...
Subject: Re: [cml/ccml-discuss] Can I get information about CMLComp?


At 09:19 09/02/2004 -0500, Park, Taezoon . wrote:
>Hello,
>
>I am developing database for storing the result of chemical
>computation. I am planning to use CML as storing format. However, there
>are not enough elements for fully expressing the calculation result. I
>think CMLComp might be helpful, but I cannot find specific information
>on the web. Does anybody have a working draft of it? Or Can anybody
>tell the status of CMLComp?

Thanks very much for your enquiry and interest in CML.

CMLComp is being developed from current CMLSchema components. These are
listed on a readOnly WIKI at http://wwmm.ch.cam.ac.uk/moin

Do you have a specific compChem application? We might be able to give some
guidance...

Peter M-R




>Thank you.
>
>Regards
>
>Taezoon Park
>
>
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Peter Murray-Rust
Unilever Centre for Molecular Informatics
Chemistry Department, Cambridge University
Lensfield Road, CAMBRIDGE, CB2 1EW, UK
Tel: +44-1223-763069