ROCS 3.2.0

September 2013

New Features

  • The default hitlist format has been changed from sdf to oeb for increased functionality and decreased filesize. The output format is adjustable with the -oformat parameter.
  • The -subrocs option has been added. The -subrocs starting points include 4 positions at every heavy atom in addition to the default inertial alignments.
  • The rocs_report application has been added for making pdf reports from a hitlist.
  • Now SD tags are prefixed with ROCS_. The tags are now optional with the sdTags parameter.
  • vROCS now supports the manual merging of selected color atoms, to create a new color atom at their centroid.
  • An improved molecule sketcher in vROCS now highlights unspecified stereochemistry in atoms and bonds when they occur in query structures, and requires the user to correct any unspecified stereochemistry before proceeding with a query.
  • Numerous minor enhancements have been made to the user interface.

Bug Fixes

  • Multiconformer molecules from OMEGA could be split into multiple molecule when the OMEGA output was written to .sdf instead of .oeb and had invertible stereocenters. Now ROCS will keep these .sdf multiconformer molecules together.
  • Color atoms are now removed from ROCS hitlists for all output formats. Color atoms can be added to hitlists using the checkcff utility.
  • Fixing bug for when eon_input_size is larger than -best, now it increase -best when needed.
  • Now when ROCS hits are being streamed with -besthits 0, then eon_input molecules will be as well.
  • Fixed a bug where sometimes .sdf files would get warts applied twice.
  • Cleaned up missing entries or zeroes for Subtan and the conf index in the report file.
  • Fixed a bug where report file entries could be duplicated with the -scoreonly flag.
  • Fixed a bug where -report one could cause problems writing status files.
  • Failure cases have been cleaned up. Incorrect and incompatible command line flags will cause ROCS to exit quickly and cleanly.
  • Fixed a bug in vROCS in which files saved with a filename ending in ”.sq.gz” would have an additional ”.sq” appended to the end of the name.
  • Fixed a problem where ROCS database files (.rocsdb) were not being read properly by vROCS.

Other changes

  • PVM (parallel virtual machine) is no longer supported. OpenMPI version 1.6 is supported on all platforms. The -mpi_np and -mpi_hostfile flags are now used to run ROCS in MPI mode. These new flags replace the oempirun script.
  • This will be the last release to support SuSe 10.