All published workflows

Published workflow · Temple Compute

AutoDock Vina Docking

AutoDock Vina with preparation steps. Changelog: - Updated input variables to support center and box size.

v2 · 23 stages10 clones0

The pipeline

Every stage picks its own compute target. Temple Compute OS resolves the dependencies between them and moves the data across each boundary.

  1. 01Prepare receptor + ligands + box
    Consumes
    receptor, ligands, src_scripts_prep_py, center, size
    Produces
    vina_inputs
  2. 02Run AutoDock Vina
    Consumes
    vina_inputs, src_scripts_dock_py
    Produces
    docking_out
  3. 03Summarize docking energies
    Consumes
    docking_out, src_scripts_summary_py
    Produces
    summary, poses

Run this workflow

This release is frozen and self-contained: the pipeline definition, its input files, and its plugin environment. Open it in Temple Compute OS to clone it into your own account and run it on HPC or any cloud. Temple Compute OS is in private beta, so you will need an invitation first.

Run this in Temple Compute OSRequest an invitation