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PhilipCouch 09 May 2006
Adoption of a markup language The first step in developing standards for computational chemistry data requires specification of the concepts that need to be considered...
Matrix entity Example 1. (CML) 0.1710295 0.0000275 0.0358451 0.0029979 0.3303069 0.0915037 0.1705754 0.0000402 0.0358940 0....
Metadata and provenance In addition to representing quantum chemistry data, there is a requirement to be able to represent metadata. This would include data such as...
Molecular orbital association Example 1. 3047.524880 457.369518 103.948685 29.210155 9.286663 3.163927 0.001835 0.014037 0.068843 0.232184 0.467941 0.362312 7....
Molecule entity Example 1. (CML) Question: What data should be included as part of the molecule entity? For example, should the molecular name, charge and spin multiplicity...
PhilipCouch 11 Mar 2004 some new text and some more
Number of topics: 7

Topic revision: r26 - 30 Oct 2006 - PhilipBarker
 
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