OMEGA - Conformer Generation for MacrocyclesΒΆ

OMEGA - Conformer Generation for Macrocycles is a tool for generating 3D conformations of macrocyclic molecules. Unlike the standard OMEGA, OMEGA Macrocycle uses distance geometry optimization for conformer generation. Although the distance geometry method works for all molecules, it has been designed specifically for molecules that contain large, flexible rings.

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

Extra Required Parameters

  • Threshold (integer) : Counter above which port should be switched
    Default: 100 Min: 1
  • Input dataset of molecules (data_source) : The dataset(s) to read records from
  • Output Dataset (dataset_out) : Output dataset of successful calculations
    Default: Output for OMEGA - Conformer Generation for Macrocycles
  • Failed Dataset (dataset_out) : Output dataset of failed calculations
    Default: Failed Output for OMEGA - Conformer Generation for Macrocycles