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/binto 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.
Fixed a bug that caused a crash when trying to write an empty hitlist.