As of this release, the new default score for ranking is the
TanimotoCombo, the sum of Shape Tanimoto and the new Color
Tanimoto. Version 1.7 of the Shape Toolkit introduced new color
scores based on Tanimoto. This version of ROCS incorporates all the
new scores including Color Tanimoto and the resulting Color Tversky
scores. Additionally all the Tversky scores are now named relative
to either the Ref(erence) or Fit molecule, instead of the former
query and dbase labels. This move is designed to standardize the
names used in ROCS and the Shape Toolkit.
In order to facilitate all the new scores, the Report file
columns have been renamed and re-ordered.
ROCS no longer counts the input file prior to starting the
calculation. Progress is now based on file size not number of
molecules processed. This alleviates a problem with very long
start-up times for extremely large database files.
This release adds ROCS to the set of applications that now use a
common script in openeye/bin to determine the appropriate
architecture and run the appropriate binary.
On Windows, there is now an installer that installs the
documentation and sets up a command prompt to facilitate running
the ROCS command line.