OMEGA - Generate a Single 3D ConformerΒΆ

OMEGA - Generate a Single 3D Conformer is a tool for generating 3D coordinates of molecules. This is not suitable for generation of large macrocycle molecule coordinates, and rejects such molecules to the failure port.

The minimal input into this floe is a dataset of molecules in 1D (SMILES), 2D (SD, mol2) or 3D format.

Extra Required Parameters

  • Output Dataset (dataset_out) : Output dataset of successful calculations
    Default: Output for OMEGA - Generate a Single 3D Conformer
  • Input Dataset (data_source) : Dataset containing molecules to generate 3D
  • Failed Dataset (dataset_out) : Output dataset of failed calculations
    Default: Failed Output for OMEGA - Generate a Single 3D Conformer