A.3 EON 1.1

February 2005

  1. Added a feature that uses the first molecule in the dbase file as the query. This facilitates work-flow by using ROCS output hits files (with -outputquery to be fed directly into EON.

  2. Fixed a bug that prevents attempts to score molecules with no partial charges. Small hydrocarbons have no partial charges when charged with MMFF94.

  3. Fixed a bug that prevented -cutoff from being used when a hitlist was not used.

  4. Changed the default for -besthits to 500 so that by default EON now keeps a hitlist. Set -besthits to zero to restore previous behavior and output everything above -cutoff.

  5. Clarified the documentation regarding -query. The original documentation stated that EON could take more than one query molecule, when in fact each run can use only one query.