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  • FastROCS TK 1.7.0

FastROCS TK 1.7.0

New features

Major bug fixes

  • OEShapeDatabase.GetScores and OEShapeDatabase.GetSortedScores will no longer add color atoms to queries passed as OEConfBase objects. Previously, the following code would yield non-deterministic color scores and bugs:

    for conf in mol.GetConfs():
        for score in shapedb.GetScores(conf):
            ...
    

    Users were previously instructed to make a temporary copy of the conformer into a new OEGraphMol before passing it to the methods that should have been logically const. This is no longer necessary.

  • OEShapeDatabaseScore.Transform will now only change the coordinates of the molecule as the name implies. The method will transform hydrogens and color atoms in the molecule.

  • ShapeDatabaseServer.py will now remove hydrogens from hit lists so that results from a cached OEB file (OEPrepareFastROCSMol) are identical to when the server is started on a non-cached OEB file.

Minor bug fixes

Python-specific changes

Documentation changes

  • ShapeDatabasePrep.py example now has an optional argument to trim to a desired lower number of conformers.
  • BestShapeOverlay.py example will now output the proper filenames when a problem occurs while opening them.
  • Bugs in ShapeDatabaseServer.py, ShapeDatabaseClient.py, and ShapeDatabaseHistogram.py that were exposed when tested using Python 3.5 have been fixed. Python 3.5 now has a more efficient caching system in which file objects are required to be explicity closed to ensure data writes are flushed.