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  • FastROCS TK 1.8.3

FastROCS TK 1.8.3

New features

  • Alternative starting points in FastROCS TK have been extended to include two additional API points: OEFastROCSOrientation::Random and OEFastROCSOrientation::Subrocs.

    See OEFastROCSOrientation and OEShapeDatabaseOptions::SetInitialOrientation for more information.

  • The following example scripts have been reworked to enable access to additional features of FastROCS TK:

    • ShapeDatabaseServer.py
    • ShapeDatabaseClient.py
    • ShapeDatabaseClientHistogram.py
    • ShapeDatabaseProxy.py

    Tversky sampling, shape-only searches, and basic alternative starting points can be accessed via the client without having to rerun or modify the server/proxy scripts. Users can submit a query as usual from the client adding the relevant flags. The new flags are:

    • --tversky
    • --shapeOnly
    • --alternativeStarts [inertialAtHeavyAtoms|inertialAtColorAtoms|subrocs|random [N]]

    Warning

    These scripts are not backwards compatible. The behavior of running server/proxy/client scripts with mismatched versions is undefined. In order to use the new client flags, ensure that the server and proxy scripts are also updated to this version.

  • Warnings that are thrown for Tversky and Tanimoto scores greater than 1.0 have been simplified. Messages showing the actual Tversky/Tanimoto calculation are now Debug-level messages.

Minor bug fixes

Python-specific changes

  • The example script karma.py in FastROCS TK examples has been renamed to the more descriptive SphereExclusionClustering.py.

Documentation changes