confgen
Generate conformer ensembles for ligand molecules. Input requires explicit hydrogens; submit jobs to produce diverse conformations saved to a .maegz file.
Instructions
Generate a conformer ensemble for ligands with ConfGen. Input must contain explicit hydrogens (run ligprep first). Accepts .mae/.maegz/.mol2/.sdf. Long-running — returns a job_id; conformers are written to -out.maegz in the job directory.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| input_path | Yes | ||
| max_conformers | No | ||
| optimize | No | ||
| jobname | No | confgen |