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users:kwsmith:vamdc_development [2013/10/09 16:42] (current)
Robert Ryans created
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 +======VAMDC development======
 +=====UMIST Database Node Implementation=====
 +====Current outstanding issues [all ONGOING]====
 +  * Author list. Dan has extracted lots of DOIs and fixed this. Need to implement in database.
 +  * InChI list. 509 species done so far (as of 2012-05-25). These have been updated in the UMIST database dump.
 +  * Fix the reaction type and use this to identify GRAIN or CRPHOT reactions, etc.
 +  * Fix the output to deliver FIT FUNCTION, not the rate coefficient at 10K as currently setup.
 +=====InChI/​InChIKey Database Development=====
 +====Current developments in progress====
 +  * 
 +  * Complete redesign of InChI database to accommodate both C. Hill's Portal design and my own design. The database should impose constraints to make it difficult to enter bad data. [ONGOING]
 +  * Redesign of the InChI Web Portal to allow users to generate their own InChIs, but which also feeds the new database design. [ONGOING]
 +  * InChI database. Web pages to allow SMILES/​MOL/​CML conversions to InChI/​InChIKey. Need to add Delete option and search options. [**SUPERSEDED**]
 +  * InChI web service. REST web service to allow SMILES/​MOL/​CML conversions to InChI/​InChIKey. Web service to allow addition of species to database. Need to fix Stoichiometric formula. Need to add delete option. Need to write manual. [**SUPERSEDED**]
users/kwsmith/vamdc_development.txt · Last modified: 2013/10/09 16:42 by Robert Ryans

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