EON 2.1.0

Released June 2011

Enhancements

  • The command line flags for choosing which charges to use have been simplified. There is a single flag -charges. The default is still to calculate MMFF charges. To use charges you have precalculated outside EON, first make sure you have charges for both the query and the dbase molecules, then use -charges existing.

    Note

    To use existing charges you must provide input files in a format that can store charges. This means input should be in either OEB or MOL2.

  • This release adds EON to the set of applications that now use a common script in openeye/bin to determine the appropriate architecture and run the appropriate binary.

  • On Windows, there is now an installer that installs the documentation and sets up a command prompt to facilitate running the EON command line.

Bug Fixes

  • Fixed a bug to ensure that SD data present in the database is passed on to the EON hitlist. Note that this is specific to SD data other than ROCS scores. Since EON can modify the conformation, any ROCS scores would no longer be valid so they are removed from the output. Note that the score reported as EON_ShapeTanimoto is the final Shape Tanimoto calculated from the best conformation found inside EON.
  • Fixed a bug that caused a crash when trying to write an empty hitlist.
  • Fixed a bug that prevented -salt from working.
  • Adding better error checking and messages for input. All input must be molecules and cannot be shape queries.