ROCS 3.2.1

September 2015

New Features

  • The default ROCS output format is now gzipped OEBinary, oeb.gz, in order to save disk space.

  • ROCS will treat database list file entries that do not include a path as though they are relative to the list file location, rather than relative to the working directory. The hlmerge application will do the same with entries in lists of hit lists.

Bug Fixes

  • ROCS will no longer crash if an empty shape query is given.

  • ROCS now writes a warning and skips any database molecule that have either missing xyz coordinates or are clearly 2 dimensional (z coordinates are all zero and dimension set to 2).

  • ROCS now issues a warning and halts if -subrocs is true and the query is a grid. Grids are not supported for SubROCS.

  • ROCS now issues a warning and halts if a query grid contains negative values. Grids with negative values are not supported in ROCS.

  • Rocs_report will halt if it does not detect a query. Previously, an incorrect query mol was shown in the report when there was no query in the ROCS output file and -refmol was not specified.

  • ROCS now writes files ending in _ref.grd, _ref.sq, _errors.sdf, _eon_input.oeb.gz to the directory defined when the -outputdir parameter is specified, along with all the other output files.

  • ROCS now works with gzipped grid queries.

  • ROCS now issues a warning to clarify that the -optchem parameter is ignored when -opt is false and -scoreonly is false.

  • Setting the ROCS parameter -opt to false now turns off optimization directly. Previously, the parameter -scoreonly did this when set to true.

  • The ROCS parameter -eon_input_size can now be set to 0, to indicate that no hit list is to be maintained and results are to be streamed, as previous documentation had indicated. Setting the parameter to 0 is required if -besthits and -maxhits are both 0.

  • ROCS will terminate if a color force field specified by -chemff is not identical to that defined in a shape query file.

  • The ROCS parameter -tanimoto_cutoff is now restricted to the range 0.0 to 1.0.

  • Subtan SD tags are removed if -subtan is false.

  • The rocs_report application parameter -maxpages now properly counts the title page.

  • The input file to the checkcff and makerocsdb applications is now checked to ensure it is 3-dimensional.

Note

On Windows it is advisable to use the 64-bit ROCS executable during memory-intensive tasks (for example, combining -mcquery with -subrocs) to avoid a crash due to insufficient memory.