2015-09 | ROCS v3.2.1 released

Posted by OpenEye Scientific on 9/11/15, 12:00 AM

OpenEye is pleased to announce the release of ROCS v3.2.1. This is an upgrade that adds features and fixes several bugs.

A database molecule overlaid on a query
A database molecule overlaid on a query

 
NEW FEATURES

  • The default ROCS output format is now gzipped OEBinary, oeb.gz.
  • 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. A list file is a text file whose name ends in .list or .lst and contains a list of actual molecule files, one per line. ROCS will open each file in turn and treat the entire collection as a single database file. List files can be placed in any location as long as the full path to that location is specified at runtime.
  • The hlmerge application will now treat list files containing hit list entries in the same way as ROCS.

BUG FIXTURES

ROCS

  • ROCS now issues a warning and halts if an empty shape query is given as input. Previously, an empty shape query would cause ROCS to crash.

  • ROCS now writes a warning and skips any database molecules that have either missing Cartesian 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 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 - scoreonlydid 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 set to 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 is now restricted to the range 0.0 to 1.0. 

  • Subtan SD tags are removed if -subtan is false.
ROCS report
  • 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.
  • The parameter -maxpages now properly counts the title page.
Helper applications
  • checkcff and makerocsdb applications now issue a warning and skip any input molecules that are not 3-dimensional.

ROCS Report
ROCS Report

 
AVAILABILITY
 
ROCS is now available for download. Existing licenses will continue to work. To obtain a new license, please contact your account manager or email sales@eyesopen.com
 
 
PLATFORM SUPPORT

  • Support for Ubuntu 14 was added.
  • Support for RedHat v7 was added.
  • Support for Mac OS X 10.9 and 10.10 was added.
  • Mac OS X 10.6 and 10.7 are no longer supported.
  • This will be the last release for SuSe 11.

 
RESOURCES

About OpenEye Scientific Software
OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, NM, with offices in Boston, Cologne, Strasbourg, and Tokyo. It was founded in 1997 to develop large-scale molecular modeling applications and toolkits. Primarily aimed towards drug discovery and design, areas of application include:

The software is designed for scientific rigor, as well as speed, scalability and platform independence. OpenEye makes most of its technology available as toolkits - programming libraries suitable for custom development. OpenEye software typically is distributable across multiple processors and runs on Linux, Windows and Mac OS X.

For additional information
Jeffrey Grandy
Senior Director, Global Sales
+1-415-863-3032
Email: sales@eyesopen.com

Topic: News, Release