Status March 2012

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Revision as of 13:44, 14 March 2012 by Kyle.lutz (talk | contribs)
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Current Activity

ChemData

  • Rewrote and generalized data import scripts using Python.
  • Added 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.
  • Added new tooltip item to display molecule diagrams in the chart dialog.
  • 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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