Status April 2012

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Current Activity

ChemData

  • Improved the molecule details dialog.
  • Added similarity graph views based on structure and fingerprint similarities.
  • Added K-Means clustering support.
  • Implemented function to export molecules from the database to a local file.
  • Current Screenshots:
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    New Molecule Details Dialog

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    Graph showing similarity between a group of molecules

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    Histogram showing the distribution of polar surface area in a group of molecules

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    K-Means clustering dialog showing mass against volume against polar surface area

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