Difference: DevelopingTheDataRepresentation (3 vs. 4)

Revision 409 Nov 2004 - Main.PhilipCouch

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Developing a Data Model for Computational Chemistry

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  Other XML languages exist with relevance to computational chemistry, such as the Chemical Markup Language, and some XML components can be based on these. The computation chemistry component of CML is under development and some extensions are required to cover all of the required concepts. This raises questions as to which XML components can be based on CML and other languages, such as VTK, and which must be created. Consideration must also be given to choosing the most appropriate method for collaboratively designing such representations - eCCP1 is currently using UML for this purpose.
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Status: From discussions at our meeting in April 2004 ECCP.Data-typeRequirements we conclude there is strong support for making use of the CML framework for representing chemical structure and molecular properties. We are now working on defining which extensions are needed, and candidates for other parts of the data model - details.
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Status: From discussions at our meeting in April 2004 we conclude there is strong support for making use of the CML framework for representing chemical structure and molecular properties. We are now working on defining which extensions are needed, and candidates for other parts of the data model - details.
 

General data containers

In some cases it is a good idea to group concepts into classes and attempt to find a common representation for the class. For example, all scalar properties could be represented using one XML 'scalar' element-type. This approach can reduce schema entries and the burden on application developers. It is not clear to what extend these general containers should be used with quantum chemistry data.

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Status: We will follow the generic container model as defined by CML specification, but welcome comments on
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Status: We will follow the generic container model as defined by CML specification, but welcome comments on
 the wider issues of how to define new parts of the markup. details

Proposed elements of the data representation

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As we develop proposals for new components we will add them here.
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As we develop proposals for new components we will add them here.
 

Relationships between concepts

 
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