protein_prepwizard
Prepare protein structures for docking by assigning bond orders, optimizing hydrogens, setting protonation states, filling missing side chains/loops, and minimizing. Accepts .pdb, .mae, .cif inputs.
Instructions
Prepare a protein structure for docking with the Protein Preparation Wizard: assign bond orders, add/optimize hydrogens, set het-group protonation states (Epik), optionally fill missing side chains/loops (Prime), and restrained-minimize. Accepts .pdb/.mae/.cif. Long-running — returns a job_id; prepared structure is <output_name>.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| input_path | Yes | ||
| fill_sidechains | No | ||
| fill_loops | No | ||
| epik_ph | No | ||
| minimize | No | ||
| output_name | No | prepared.maegz |