OMEGA 4.1.1

July 2021

Minor Bug Fixes

  • Flipper now has an improved default output file name.

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 OEMacrocycleOmegaOptions.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.