ROCS 3.3.2

Nov 2019

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

Minor bug fixes

  • vROCS now properly accepts a custom force field file.
  • An issue that caused ROCS to fail to properly report molecule read failures when running with -mpi_np has been fixed.
  • An issue with misaligned molecules when using a multi-conformer query has been fixed in ROCS.
  • ROCS now appends a conformation number to the molecule even for single conformer molecules in an output molecules.
  • The hardset limitation of 100,000 decoys for vROCS validation runs have been removed.
  • The ROCS output file for EON now contains proper title numbering (wart).
  • The Custom option for the -pagesize parameter in RocsReport has been removed.