January 2005 v2.1
- Two new color force-fields, ImplicitMillsDean and
ExplicitMillsDean are now built into ROCS. Both implement an
improved version of the Mills and Dean hydrogen-bond donor and
acceptor definitions. They also include a new hydrophobic interaction
type to complement the donor, acceptor, anion, cation and ring types
already available. The ImplicitMillsDean force field defines its types so that
they work independent of the protonation states in the database, while
the ExplicitMillsDean file defines its types so that is works well with
molecules that have been carefully curated with regard to pKa.
- A new utility,
checkcff, has been included to aid in
determining where color atoms are being added by the color force fields.
- Fixed a bug when using grid queries and OEB dbase files
generated from Omega.
- New ".rocsdb" file format, specifically for large PVM jobs. New
utility,
makerocsdb creates this file from any of the file formats
that ROCS can use as input. Using .rocsdb as an input file allows
scaling to 64 CPUs and beyond using PVM.
- New version of "chunker" that works with all ROCS file formats to aid
in splitting a large input file for a divide-and-conquer approach.
- More grid file formats are supported for grid queries.
- Changed default for
-outputquery to true to aid in workflow
feeding ROCS output hits files into EON and using the first molecule in the
file as an EON query.
- Added
-ref and -fit as command-line flag aliases
to -query and -code-dbase, respectively, to bring more
consistent naming across other OpenEye applications and toolkits.
- Fixed a memory leak when a color force field file was used that
resulted in no color atoms on the query molecule. If
-chemff is
requested and there are no color atoms on the query molecule, ROCS will
issue a warning and turn off the use of color. Additionally, if scaledcolor
was the chosen value to rank the hit list with, the hit list will revert to
Tanimoto since all color scores will be zero (0.0).
- ROCS now return Unix-consistent error codes. Zero implies valid
completion; a non-zero return value indicates an error.
April 2004, v2.1b1
This release is primarily a bug fix release, with the following
new features added:
- New and improved hitlist
- Grid can be used as query.
- -param option.
- Improved PVM messages and robustness
