qikprop
Predict ADMET properties (solubility, permeability, logP, CNS activity, etc.) for input ligands. Returns a job ID; results include a CSV and annotated structures.
Instructions
Predict ~50 ADMET properties (aqueous solubility, Caco-2/MDCK permeability, logP, logBB, CNS activity, HERG, etc.) for ligands with QikProp. Accepts most structure formats. Long-running — returns a job_id; results land as a .CSV plus structures annotated with QP* properties. Use structure_info on the output .mae to read them.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| input_path | Yes | ||
| fast | No | ||
| outname | No | qikprop |