FastROCS TK has been switched from an OpenCL backend to a CUDA backend.
This should have no impact on FastROCS usage but may reduce the
complexity of the installation process. The installation of CUDA development
tools is not required to use FastROCS TK.
NVIDIA driver support has been added for driver versions 367.*.
Support has been dropped for 340.*. A list of currently supported
NVIDIA drivers for FastROCS TK can be found in the
Supported NVIDIA Drivers section.
The method OEShapeDatabase.Open has been modified
to give a warning rather than an error when a file contains some molecules
atoms and some molecules without heavy atoms. This is to prevent an entire
database upload from failing if only a handful of molecules are corrupt.
ShapeSimilarityMatrix.py has been renamed ShapeDistanceMatrix.py
and the resultant matrix has been fixed to accurately reflect distance
on the diagonal (i.e., 0.0).