ChemData Development

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Active development tasks in ChemData over the next few months, in rough order of priority,

  • Visualization of numeric chemical data properties using VTK charts [Kyle] - Done
  • Port similarity graphs to use the new context scene.
  • Add support for k-means clustering [Kyle] - Done
  • Search and filtering of stored chemical data
  • Add support for double-click events to VTK/Charts [Marcus]
    • This will allow for showing the molecule details dialog when a user double-clicks a point in a chart.
  • Import of simple flat file data, i.e. CSV files and similar
    • Import of simple CSV
    • GUI to choose data types, delimiters, mapping into database structure
    • Handling of errors, such as identifiers that could not be resolved
  • Ingestion of computational chemistry output files
    • Extraction of relevant metadata such as structure, energies
    • Finding matching molecular structure in main table, linking
  • MongoDB schema for chemical data
    • Computational chemistry output files
      • GAMESS output
      • NWChem output
  • Support for analysis pipelines
    • Visualization
    • Editing
    • Serialization/deserialization
  • Support for searching and storing data from external databases on the web
  • Addition of local socket communication using JSON-RPC