Omega TK 4.1.0

Fall 2020

New features

  • GPU-Omega now requires a minimum NVIDIA Driver version of 450.x and a minimum GPU compute capability of 3.5. See NVIDIA Drivers and Supported GPUs for more details.

  • Conformer generation using dense mode now defaults to running on the CPU instead of the GPU. The other torsion-driving sampling modes (sparse, rocs, fastrocs, and pose) will still run on a GPU by default if one is available on a Linux platform. For details on how to run with dense mode sampling on a GPU, see the Usage section of the GPU-Omega docs.

  • A new class, OEFlipperOptions, has been added that defines parameters for specifying stereo centers and other options.

  • OEFlipper has been updated to take a molecule and an OEFlipperOptions value. The old version of OEFlipper that takes five parameters has been deprecated.

  • A new function, OEFlipperStereoCenters, has been added that returns a number of undefined stereo centers in a molecule as interpreted by OEFlipper.

Major bug fixes

  • A memory leak in GPU-Omega has been fixed.

  • An issue with generating conformers on the CPU using child processes with the same OEOmega object has been fixed.

  • GPU-Omega no longer throws an error when attempting to generate conformers with the same OEOmega object in child processes. Instead, it falls back to the CPU. To use GPU-Omega with child processes, each child must construct a new OEOmega object.

Minor bug fixes

  • OEConfGen now clears all fragment libraries. Previous releases did not clear the internal shared fragment library (a shared memory library of fragments accrued while generating conformers with the same OEOmega object).

Documentation changes