autodock-docking-engine
AutoDock molecular docking skill for small molecule binding prediction and virtual screening
Best use case
autodock-docking-engine is best used when you need a repeatable AI agent workflow instead of a one-off prompt.
AutoDock molecular docking skill for small molecule binding prediction and virtual screening
Teams using autodock-docking-engine should expect a more consistent output, faster repeated execution, less prompt rewriting.
When to use this skill
- You want a reusable workflow that can be run more than once with consistent structure.
When not to use this skill
- You only need a quick one-off answer and do not need a reusable workflow.
- You cannot install or maintain the underlying files, dependencies, or repository context.
Installation
Claude Code / Cursor / Codex
Manual Installation
- Download SKILL.md from GitHub
- Place it in
.claude/skills/autodock-docking-engine/SKILL.mdinside your project - Restart your AI agent — it will auto-discover the skill
How autodock-docking-engine Compares
| Feature / Agent | autodock-docking-engine | Standard Approach |
|---|---|---|
| Platform Support | Not specified | Limited / Varies |
| Context Awareness | High | Baseline |
| Installation Complexity | Unknown | N/A |
Frequently Asked Questions
What does this skill do?
AutoDock molecular docking skill for small molecule binding prediction and virtual screening
Where can I find the source code?
You can find the source code on GitHub using the link provided at the top of the page.
SKILL.md Source
# AutoDock Docking Engine Skill ## Purpose Provide AutoDock molecular docking for small molecule binding prediction and virtual screening. ## Capabilities - Receptor and ligand preparation - Grid generation and docking - Scoring function evaluation - Pose clustering and ranking - Batch virtual screening - Binding affinity prediction ## Usage Guidelines - Prepare receptor and ligand structures properly - Define appropriate grid box dimensions - Validate docking protocol with known binders - Cluster poses by binding mode - Screen compound libraries efficiently - Document docking parameters ## Dependencies - AutoDock Vina - GOLD - Glide - rDock ## Process Integration - Molecular Docking and Virtual Screening (molecular-docking) - Protein Structure Prediction (protein-structure-prediction)
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