Shape TK 1.7.0

New features

  • Color Tanimoto is calculated just like Shape Tanimoto by using the self color scores of each molecule combined with the actual color score. The end result is to better match molecules of the same color, penalizing a molecule for having too much as well as too little color. Color Tversky scores can be calculated as well. We now calculate these extra color scores in OEColorOverlap and OEBestOverlay.
  • OEColorResults now has Tanimoto, Tversky, RefTversky and FitTversky.
  • OEBestOverlayScore now has ColorTanimoto, ColorTversky, RefColorTversky, FitColorTversky and adds three new combo scores based on these:
    • TanimotoCombo - the sum of Shape Tanimoto and Color Tanimoto
    • RefTverskyCombo - the sum of Ref Shape Tversky and Ref Color Tversky
    • FitTverskyCombo - the sum of Fit Shape Tversky and Fit Color Tversky
  • OEOverlapResults now has Tversky, RefTversky and FitTversky.

Bug fixes

  • Fixed an internal memory leak in OEColorOverlap/OEBestOverlap color objects.
  • Fixed a bug where in some cases the user-supplied value for carbon radius in OEOverlap was ignored.