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.

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.

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.