drug-docking-vina
OfficialRank ligand poses with AutoDock Vina.
Education & Research#virtual screening#molecular docking#reproducible research#protein-ligand#AutoDock Vina#pose ranking#PDBQT
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Producing reproducible docking poses and relative rankings for small-molecule ligands against a protein receptor without manually stitching together Vina runs, parameter bookkeeping, and result collation.
Core Features & Use Cases
- Docking with AutoDock Vina (Python API): Generates ranked pose sets and captures docking parameters for reproducibility across runs.
- Reproducible outputs: Writes per-ligand docked pose files (PDBQT) plus a machine-readable JSON report containing scores, runtimes, and configuration metadata.
- Batch virtual screening + downstream-ready ranking: Supports single-ligand and ligand-directory docking, then aggregates results into a ranked CSV for analysis and enrichment workflows (including joining library metadata such as labels and identifiers).
Quick Start
Use the drug-docking-vina skill to dock a prepared receptor and prepared ligand by running docking for a specified binding box and outputting results to a dedicated directory for downstream ranking and analysis.
Dependency Matrix
Required Modules
numpyvina
Components
scripts
💻 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: drug-docking-vina Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#drug-docking-vina Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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