FastROCS TK 2.1.0

Fall 2020

New features

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.

    Warning

    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