docking-tools
OfficialAccelerate drug discovery with molecular docking.
Education & Research#drug discovery#molecular docking#cheminformatics#computational chemistry#protein-ligand interaction#AutoDock Vina
AuthorDrugClaw
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill streamlines the complex process of molecular docking, a critical step in drug discovery, by providing a guided workflow and reusable templates.
Core Features & Use Cases
- End-to-End Docking Pipeline: Guides users through receptor and ligand preparation, docking box generation, AutoDock Vina execution, and result analysis.
- Data Integration: Supports fetching molecules from various databases (PubChem, ChEMBL, DrugBank) and proteins from PDB or AlphaFold.
- Use Case: A researcher wants to screen a library of potential drug compounds against a target protein. This Skill automates the entire process, from downloading the protein structure to analyzing the binding affinities of the top-ranked compounds.
Quick Start
Use the docking-tools skill to run a molecular docking workflow using the provided manifest file.
Dependency Matrix
Required Modules
openbabeldeepchemjoblibnumpypdbfixerpyscfrdkitpsutilrsabs4requestspandasmatplotlibseabornsklearnBio
Components
scriptsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: docking-tools Download link: https://github.com/DrugClaw/DrugClaw/archive/main.zip#docking-tools Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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