molclaw-diffdock-auto

What problem does it solve?

Automates protein-ligand docking tasks using DiffDock, enabling batch and single-input workflows and producing per-complex confidence summaries to guide prioritization and decision making.

Core Features & Use Cases

• Automates DiffDock protein–ligand docking for single or batch inputs, runs inference by default, and returns per-complex confidence summaries and produced files for prioritization.
• Supports optional dry_run to validate inputs without executing docking and provides clear status and results metadata for downstream pipelines.
• Handles error cases gracefully and emphasizes user-safe guidance by requiring local file uploads and providing downloadable outputs for reproducibility.

Quick Start

Provide a protein PDB and ligand input to run DiffDock auto docking and retrieve the per-complex confidence summaries and output files.