Shape TK 2.0.1

New features

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.