ROCS 3.1.2

June 2011

Bug Fixes

  • Fixed a bug where EON input files were not generated correctly when using multiple queries.
  • Fixed a bug where the query was written to the EON input file too many times.
  • Fixed a bug concerning validation runs failing in vROCS.
  • Fixed a bug where application could crash on exit when using the -maxhits option
  • Fixed a bug concerning output of color atoms to non-OEB format. Now precalculated color will only pass through if the output format is OEB.
  • Now ROCS will not write EON_input if the ROCS input is a shape query. Only real molecules can be used as ROCS input when writing EON_input.