Shape TK 2.0.1

New features

• A new class, OEMultiRefOverlay, has been added to provide overlay optimization with a multi-conformer molecule as the reference.

• A new method, OEOverlay::BestOverlay, has been added to provide the single best OEBestOverlayScore as output from an overlay optimization calculation.

• Two new methods, OEColorOptions::SetScoreType and OEColorOptions::GetScoreType, have been added to control color optimization options.

• A new class, OEHighestTverskyCombo, has been added to sort OEBestOverlayScore based on TverskyCombo.

• Instantiation of the old API classes OEBestOverlay, OEOverlap, and OEColorOverlap now produces a warning message stating that the class is deprecated.

Minor bug fixes

• An issue related to Shape TK requiring a case license has been fixed.

• An issue related to overlay optimization when an OEShapeQuery class with only Gaussians as the reference has been fixed.

• An unnecessary warning that occurred when an OEColorForceField was initialized with OEColorFFType::Custom has been removed.

• A SMARTS definition in ImplicitMillsDean that incorrectly defined an anion on the central carbon of a malate-like molecule with no hydrogen has been fixed.

Documentation changes

• The hermite-tanimoto example in both C++ and Python has been modified to move the fit molecule to the overlaid position.

• A Python example for performing best overlay calculations using multithreading has been added.