ROCS 3.7.0

New Features

• The utility application CheckCff has been restructured to provide the same underlying functionality for color assignment as that of the Prep method from the OEOverlapPrep class. The following new command line parameters have been added.

  • -removeDups: Flag if color atoms within a certain distance from each other should be removed.

  • -minDistance: Minimum distance between color atoms for them to be treated as duplicates.

• The modified CheckCff always generates a report file in .csv format and -report can be used to provide a nondefault name to the report file.

Minor Bug Fixes

• --help -chemff for the CheckCff now properly displays all of the available options.

Shape TK 3.7.0

New features

• A new method, AddColorGaussians, has been added that allows adding color Gaussians to the OEShapeQuery based on intensity of values on a grid.

• A new class, OEOverlapPrepOptions, has been added that allows modifying options that would be used during the Prep. Subsequently, a new constructor for OEOverlapPrep has been added that takes the OEOverlapPrepOptions as an argument.

Minor bug fixes

• Color force field names in OEColorFFParameter are now treated as case-insensitive.