Shape TK 2.0.1¶
A new class,
OEMultiRefOverlay, has been added to provide overlay optimization with a multi-conformer molecule as the reference.
Minor bug fixes¶
An issue related to Shape TK requiring a case license has been fixed.
An issue related to overlay optimization when an
OEShapeQueryclass with only Gaussians as the reference has been fixed.
A SMARTS definition in
ImplicitMillsDeanthat incorrectly defined an anion on the central carbon of a malate-like molecule with no hydrogen has been fixed.
hermite-tanimotoexample 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.