ROCS 3.3.1

May 2019

  • This version of ROCS has been built using OEToolkits 2019.Apr. The previous version was built using OEToolkits 2018.Oct.

New Features

Users can now specify oez files as input to ROCS.

Major bug fixes

  • ROCS now properly handles empty query objects and queries consisting of only color atoms.
  • ROCS now properly handles molecules without coordinates.

Minor bug fixes

  • ROCS_ShapeQuery field now contains conformer ID when using -mcquery true.
  • ROCS no longer throws warning when used with a shape query that contains no molecule.