Omega TK 4.1.1¶
July 2021
New features¶
Function OEOmegaSystemHasGPU has been added to test for availability of a GPU.
Major bug fixes¶
A bug that caused a segmentation fault when zero was passed to the SetMaxConfs method has been fixed.
And issue that prevented oeomega from using the GPU in child threads when OEOmegaIsGPUReady was called from the main thread has been fixed.
Minor bug fixes¶
An issue with stereo specificity of the imino group (=NH) not being retained in a macrocycle has been fixed.
An issue with loss of relative stereo marked atoms in macrocycle mode has been fixed.
MolProp TK 2.5.6¶
July 2021
Minor bug fixes¶
An issue with OEGetRotatableBondCount counting carbamates and ureas as rotatable has been fixed.