Omega TK 4.1.0¶
Conformer generation using
densemode now defaults to running on the CPU instead of the GPU. The other torsion-driving sampling modes (
pose) will still run on a GPU by default if one is available on a Linux platform. For details on how to run with
densemode 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.
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
OEOmegaobject has been fixed.
GPU-Omega no longer throws an error when attempting to generate conformers with the same
OEOmegaobject in child processes. Instead, it falls back to the CPU. To use GPU-Omega with child processes, each child must construct a new
Minor bug fixes¶
OEOmega.ClearFragLibsnow 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).