FastROCS TK 1.10.0¶
FastROCS TK has been optimized to yield a further ~2-3x in performance compared to the previous release. The performance improvement will vary from system to system. See more details in the OEToolkits 2019.Apr section.
Minor bug fixes¶
GPUs in prohibited mode will now be honored when querying the number of available devices on the system. Previously, a fatal error occurred during the search.
The example in the ShapeDatabasePrep section now defaults to a maximum of 10 conformers per molecule and saves the coordinates in half-float precision. A flag is provided to switch to full-float precision coordinates.