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 reporting 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.

  • 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.