Shape TK 1.10.2

Major bug fixes

  • OEShape::OEBestOverlay::SetAllColor(true) with custom color atoms will no longer result in Tanimoto values larger than 1.0 when custom color atoms are placed on the molecule. The bug was located in OESelfColor function when the allColor parameter was set to true and caused the function to arbitrarily remove the custom color atoms placed on the molecule and recalculate a new set of color atoms based on the color force field set. This meant OEBestOverlay was calculating the self term and the overlap terms with an entirely different set of color atoms. OESelfColor will now only incur a molecule copy and OEAddColorAtoms when OEHasColorAtoms is false.

Minor bug fixes