Status March 2012

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Revision as of 17:14, 6 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.
  • Current Screenshots:
  • Error creating thumbnail: File missing

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

  • Error creating thumbnail: File missing

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

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