- 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.