ROCS 3.3.0

November 2018

  • This version of ROCS has been built using OEToolkits 2018.Oct. The previous version was built using OEToolkits 2016.Oct.
  • The engine behind ROCS, Shape TK, has gone through a major re-engineering in the OpenEye Toolkits v2017.Oct release. With the introduction of Shape TK 2.0, overlay optimization in ROCS is now approximately 10% faster than in the previous release.

Major bug fixes

  • An issue that caused ROCS to crash when a shape query from Shape TK was used as a ROCS query has been fixed.
  • The Ligand Model Builder in vROCS now properly handles queries that contain no heavy atoms.

Minor bug fixes

  • The Documentation sub-menu of vROCS now correctly points to the online documentation.
  • Negative values and values larger than 1.0 for color Tanimoto are no longer reported.
  • The Rank by drop-down menu of the Options tab in vROCS validation has been modified to use the same score names as those used in the ROCS application.