ROCS v3.1.2 released

ROCS v3.1.2 has been released. This is a bugfix release.

BUG FIXES

• Fixed a bug where EON input files were not generated correctly when using multiple queries
• Fixed a bug where the query was written to the EON input file too many times
• Fixed a bug concerning validation runs failing in vROCS
• Fixed a bug where application could crash on exit when using the -maxhits option
• Fixed a bug concerning output of color atoms to non-OEB format. Now pre-calculated color atoms will only pass through if the output format is OEB.

ROCS is available for download now. Existing licenses will continue to work. If a new license is needed, please contact your account manager or business@eyesopen.com to request a new one.

RESOURCES

• Download
• Documentation
• Request evaluation
• Product information
• Related publications

Release notes for the previous ROCS v3.1.x releases are included below for users who have not yet upgraded to the ROCS 3.1.x line.

 
NEW FEATURES

• Support for new platforms added: Ubuntu 10.04 LTS x64, SLED 11 x64, RedHat 6 x64
• Added support for named pipes created using mkfifo on non-Windows platforms as input sources
• The hlmerge application no longer requires list files to have the extension ".list". Now, hlmerge will attempt to open any non-molecule file as a list.

BUG FIXES

• Fixed a bug related to saving screenshots on Linux
• Fixed a bug related to adding color atoms to a query
• Fixed a bug related to the contour slider losing focus
• Fixed a bug related to two contours overlapped by default causing display artifacts
• Removed spurious warnings for "-auto" and "-rqedbmols"
• Fixed a bug in chunker that was causing the output file to be empty
• Fixed a bug where the "-reportfile" option was being ignored
• Fixed a bug where the "-maxconfs" option was being ignored
• Fixed a bug in the coloring of aldehydes
• Fixed a bug where multiple processor jobs would print "Slave started on host Host". The message now prints the proper hostname for the process.
• Fixed a bug where using "-stats best" was causing an empty report file
• Fixed a bug running user-provided command line options in vROCS
• Fixed a bug that was reporting erroneous error messages
• Fixed a DLL dependency issue on Microsoft Windows

About OpenEye Scientific Software

OpenEye Scientific Software Inc. is a privately held company headquartered in Santa Fe, New Mexico, with offices in Boston, Massachusetts, Strasbourg, France and Tokyo, Japan. 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:

• chemical informatics
• structure generation
• shape comparison
• docking
• fragment replacement
• electrostatics
• crystallography
• visualization

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, supports 64-bit processing, and runs on Linux, Windows and Mac OS X. For further information on the company and its products, see www.eyesopen.com

For additional information
Joseph Corkery, M.D.
Vice President, Business Development
+1-505-473-7385 x76
Email: business@eyesopen.com