Status March 2012

From wiki.openchemistry.org
Jump to navigation Jump to search

Current Activity

ChemData

  • Rewrote and generalized data import scripts using Python.
  • Implemented script to generate diagrams using OpenBabel's SVG output and import them into the molecule collection. This gave increased import speed versus the previous method of fetching diagrams from an internet resource.
  • Created new plot tooltip item to display molecule diagrams in the chart dialog.
  • Added two new data visualization dialogs: Scatter Plot Matrix and Parallel Coordinates.
  • Current Screenshots:

CML-HDF5

  • Began designing the specification for storing heavy-data from CML files in HDF5 files.
  • See: CML HDF5