OMEGA - 3D Conformer Ensemble Generation¶
OMEGA - 3D Conformer Ensemble Generation is a tool for generating 3D conformations of molecules. OMEGA uses a torsion driving method for conformer generation, which works best on molecules that do NOT contain large, flexible rings (i.e., macrocycles). As such, OMEGA rejects macrocycle molecules to the failure port.
OMEGA can be used using various pre-set modes that generate conformers suitable for different downstream applications. The minimal input into OMEGA is a dataset of molecules in 1D (SMILES), 2D (SD, mol2) or 3D format.
Along with the generated 3D multi-conformer molecule, the other output from the OMEGA floe is an optionally generated interactive report of the torsional profile of each ensemble.
Extra Required Parameters
- Dihedral Depiction Field (Field Type: String) : The name of the field that stores the 2D depiction in SVG image format.Default: “”
- Watermark Message (string) : Watermark message in the depction if no dihedral angle is detectedDefault: No dihedral angle detected!
- Input Dataset (data_source) : Dataset containing molecules to have conformers generated
- Failed Dataset (dataset_out) : Output dataset of failed calculationsDefault: Failed Output for OMEGA - 3D Conformer Ensemble Generation
- Output Dataset (dataset_out) : Output dataset of successful calculationsDefault: Output for OMEGA - 3D Conformer Ensemble Generation
- Generate Torsion Depictions (boolean) : Whether or not to generate torsion depiction for each conformational ensembleDefault: False