FastROCS TK 2.1.0

Fall 2020

New features

  • FastROCS TK now requires a minimum NVIDIA Driver version of 450.x. See NVIDIA Drivers for more details.

  • FastROCS TK now requires a minimum GPU compute capability of 3.5. See Supported GPUs for more details.

  • OEShapeQuery objects now have limited support for use as queries with the OEShapeDatabase.GetScores and OEShapeDatabase.GetSortedScores database searching methods.

  • Support has been dropped for database files that are gzipped (e.g. oeb.gz in the FastROCS TK examples). .oeb and .oez are still supported.

  • A new database type, OEShapeDatabaseType.Sitehopper, has been added that runs Sitehopper calculations using fastrocs. Note that a Sitehopper license is required to run a Sitehopper calculation. Please visit or your account manager for a license.

Major bug fixes

  • Previously, GPU memory limits were being reached for routine searches when using OEFastROCSOrientation.InertialAtHeavyAtoms with OEShapeDatabaseOptions.SetColorOptimization set to true, causing the color calculation to default to the CPU. The improved alternative starts algorithm handles any number of starts without reaching GPU memory limits.


    Performance will be affected by using large numbers (> 10) of alternative starts.

  • Previously, the Shape Clustering example suffered some performance degradation. This has now been fixed thanks to a performance bug fix in OESelfShape. The script should now perform at its normal speed, ~10x that of the previous release.

Minor bug fixes

  • A warning is now thrown if users attempt to use a custom color forcefield that has either a non-Gaussian functional form or interactions between different color types.

Python specific changes

Java specific changes

C++ specific changes

Documentation changes