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_nphas 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).
Customoption for the
-pagesizeparameter in RocsReport has been removed.