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