OMEGA - Conformer Generation for Macrocycles

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/OMEGA

  • Role-based/Computational Chemist

  • Task-based/Library Prep & Design/Conformer Generation

  • Solution-based/Macrocycles Lead-opt/Conformer sampling


OMEGA - Conformer Generation for Macrocycles generates 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.

Promoted Parameters

Title in user interface (promoted name)

OMEGA settings

Maximum num of conformers (max_confs): Maximum number of conformations to generate

  • Type: integer

  • Default: 400

Conformers per iteration (iter_cycle_size): Number of conformers generated per iteration cycle

  • Type: integer

  • Default: 100

Name given to output molecule field (out_mol_field_name):

  • Type: field_parameter::mol

  • Default: Molecule