FastROCS TK 1.5.0

  • This is an initial public beta release of FastROCS TK as part of the larger OpenEye Toolkit suite. Initial support is being limited to 64-bit Linux Python platforms. Please bear with us as we work to bring FastROCS TK up to the same level of quality as you should expect from every OpenEye toolkit.

  • The core suite of FastROCS TK examples have been tested and will work in this distribution. Note, the examples are present in the Windows and OSX distributions, but the following examples only work on 64-bit Linux Python platforms:

    • ShapeDatabaseServer.py

    • ShapeDatabaseChunker.py

    • BestShapeOverlay.py

    • karma.py

    As FastROCS TK works towards official release, example programs will likely change names and be re-designed. We will keep compatibility with the following core examples many of the current FastROCS users depend on:

    • ShapeDatabaseServer.py

    • ShapeDatabaseClient.py

    • ShapeDatabaseIsLoaded.py

    • ShapeDatabaseProxy.py

  • ShapeDatabaseServer.py will no longer hang indefinitely whenever the gzipped results are requested by the client.

  • ShapeDatabaseServer.py now supports specifying a different color force field, including a custom color force through a .cff file.

  • ShapeDatabaseServer.py now supports specifying the hostname to bind to.

  • BestShapeOverlay.py optimized by using OEMolDatabase class.

  • The name of FastROCS TK python module has changed from oeshapedatabase to oefastrocs. The example scripts have already been updated to account for the name change.

  • OEShapeDatabase will be much more efficient when the database is in an empty state.

  • OEShapeDatabase will now co-exist with other GPU processes, including other instances of OEShapeDatabase objects. Previously, OEShapeDatabase was very aggressive in the amount of GPU memory allocated, even when the data set sizes were very small. OEShapeDatabase will now be much more frugal with the amount of GPU memory it allocates making it possible to use many more OEShapeDatabase simultaneously, provided each dataset is small.

  • OEShapeDatabase::GetSortedScores and OEShapeDatabase::GetScores will now error more reliably. Previously, an error could occur, like an out-of-memory problem on a GPU, and a partial list of results would be returned. This made it very difficult to notice when something was wrong, requiring someone to notice the error messages in the server log. Now, no results at all will be returned if any problem with the search occurs.

  • OEShapeDatabase::GetSortedScores and OEShapeDatabase::GetScores APIs have changed from strings of shape queries to take actual OEShapeQueryPublic objects.

  • OEShapeDatabase::AddMol will now throw an error immediately if there are no atoms or conformers in the molecule.

Note

Supported NVIDIA Driver: 346.* (see Supported NVIDIA Drivers for alternative FastROCS TK releases).