Status March 2012

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:

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  Main window showing the results of a substructure query. Diagrams are those generated from OpenBabel using the new import script.

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  XY Chart showing tooltips with molecule diagrams.

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  Scatter Plot Matrix Dialog displaying five different descriptors for the molecules in the database.

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  Parallel Coordinates plot showing a selection of multiple parameters.

CML-HDF5

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