OMEGA - Generate a Single 3D Conformer

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/Small Molecule Lead-opt/Conformer Sampling

Description

OMEGA - Generate a Single 3D Conformer generates 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.

Titles of required parameters (promoted names)

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