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ensemble-docking - Multi-engine docking pipeline for virtual screening

Run multi-engine docking pipeline for virtual screening with consensus scoring

Tags

Updated: 2026-03-19
dockingvirtual screeningmolecular dockingdeep learningGPUconsensus scoring

Capabilities

read protein structureread ligand libraryscreen compoundsdock ligands

Typical Inputs

Protein structure fileLigand library fileGPU device ID

Typical Outputs

Docking results JSONProtein-ligand pose filesRanking scores

What this skill does

  • read protein structure
  • read ligand library
  • screen compounds
  • dock ligands
  • score poses
  • rank compounds
  • write results

Inputs

  • Protein structure file
  • Ligand library file
  • GPU device ID

Outputs

  • Docking results JSON
  • Protein-ligand pose files
  • Ranking scores
  • Timing report

Requirements

  • NVIDIA GPU with CUDA 11.8+
  • 8+ CPU cores
  • 16GB RAM minimum
  • SSD storage

Source

  • Spec: SKILL.md

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