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OpenEye OMEGA

About

OpenEye OMEGA generates 3D conformers for molecules. Simmate's openeye_omega app provides a base OmegaWorkflow for running OMEGA with custom parameters, along with a preset that prepares conformers for FastROCS (conformer-generation.openeye-omega.fastrocs-prep).

Warning

A license is required to use the OpenEye software.

Installation

  1. Add openeye_omega to the list of installed Simmate apps with: 

    simmate config add openeye_omega

  2. Install OMEGA and make sure the oeomega command is in your path.