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 switchedDefault: 100 Min: 1 Input dataset of molecules (data_source) : The dataset(s) to read records from Output Dataset (dataset_out) : Output dataset of successful calculationsDefault: Output for OMEGA - Conformer Generation for Macrocycles Failed Dataset (dataset_out) : Output dataset of failed calculationsDefault: Failed Output for OMEGA - Conformer Generation for Macrocycles