ROCS 3.2.2

June 2017

Platform Support

  • Support has been added for Ubuntu 16, OSX 10.10, OSX 10.11, and macOS Sierra.
  • OSX 10.7, OSX 10.8, OSX 10.9, and Redhat 5 x86 are no longer supported.
  • This is the last release to support Redhat 5 x64.
  • SUSE Linux is no longer supported.

Bug Fixes

  • ROCS will no longer crash if a query contains only hydrogens or dummy atoms. If the query file contains multiple queries, ROCS will skip the bad structure and continue the search; if the query file contains only a bad structure, ROCS will halt the search.
  • A bug that caused ROCS to ignore the -eon_input_file command line flag has been fixed.
  • A bug that caused ROCS to ignore the -shapeonly option if a shape query (.sq) was used has been fixed. ROCS now issues a warning and terminates the search.
  • ROCS will no longer terminate a search if a molecule stream is used as the database file.
  • ROCS will no longer terminate a search if a named pipe is used as the database file.
  • A bug that caused CHUNKER to fail when splitting large conformer databases has been fixed. CHUNKER will now split large databases into the sizes requested by the user.
  • CHUNKER will no longer accept negative numbers for -chunksize and -nchunks command line options.
  • A bug that caused CHUNKER to crash if the input file was empty or did not exist has been fixed.
  • Query information reported by ROCS has been enhanced. For example, for a multi-conformer query, ROCS will output conformer information as follows: Query (#1): acetsali conformer 1 of 15, Query (#2): acetsali conformer 2 of 15 ... and so on.
  • CHECKCFF will no longer accept non-OEB format as output file format.
  • HLMERGE will no longer accept negative numbers for -besthits command line option.