molclaw-hdock-tool

What problem does it solve?

Enables automated structure-based docking to generate ranked protein–protein or protein–ligand complex models and produce reproducible run directories for downstream analysis and screening workflows.

Core Features & Use Cases

• Configurable docking runs: Accepts receptor and ligand PDB inputs with optional receptor/ligand site files, adjustable model count (nmax), rotation sampling angle, and complex generation toggles.
• Deterministic outputs: Produces a unique run directory containing ranked PDB models (model_1.pdb ... model_N.pdb), Hdock.out, and summary metrics suitable for pose ranking and hit selection.
• Operational guidance: Advises preprocessing of PDB files and requires file upload to the server before execution; enforces mandatory download and local verification of all structure outputs to ensure reproducibility.

Quick Start

Run an HDOCKlite docking using receptor receptor.pdb and ligand ligand.pdb requesting 10 models with angle 15 and then download the top-ranked model for local verification.