ROCS 3.6.2

New Features

• Command line flags related to the EON input generation category have been removed. This is a consequence of new behavior of EON which no longer requires pre-alignment of input molecules. In particular, -eon_input, -eon_maxconfs, -eon_input_size, and -eon_input_file are no longer command line flags of this version of the ROCS Application.

• Double-clicking a shape query .sq file or selecting Open with vROCS will now start vROCS with the query loaded and available for editing or use in a run.

Major bug fixes

• Color force field files ImplicitMillsDean.cff and ExplicitMillsDean.cff shipped with Applications data are now consistent with the internal implementation of the corresponding force fields. This update specifically fixes an issue with the definition of tertiaryAmine.

• 2D hitlist depictions during a run in vROCS have been hidden on macOS, due to an incorrect graphical display.

Minor bug fixes

• During query editing in vROCS, the behavior of right-clicking on an atom and Create a Color Atom has more appropriate restrictions and no longer causes a crash.

Shape TK 3.6.2

New features

• The following preliminary API classes have been made permanent.

  • OEColorFFParameter

  • OEFlexiOverlapFunc

  • OEFlexiOverlapOptions

  • OEFlexiOverlapResults

  • OEFlexiOverlay

  • OEFlexiOverlayOptions

• New methods, SetAtomStrength and GetAtomStrength, have been added that allow multiplying the contribution of shape overlap for any atoms, without adding an additional atom or Gaussian.