ChemData Development

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