epik
Enumerate protonation and tautomeric states of ligands and estimate pKa values. Accepts .mae, .maegz, or .sdf files; returns a job ID for asynchronous processing.
Instructions
Enumerate protonation/tautomeric states and estimate pKa for ligands with Epik. Accepts a structure file (.mae/.maegz/.sdf — non-Maestro inputs are auto-converted). Long-running — returns a job_id; states with pKa/penalty properties in <output_name>.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| input_path | Yes | ||
| ph | No | ||
| ph_tolerance | No | ||
| max_states | No | ||
| output_name | No | epik_out.maegz |