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 [SUPERSEDED]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 [SUPERSEDED]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

Back to Top Sitemap News