These workflows are associated with Protein-ligand docking

To use these workflows in Galaxy you can either click the links to download the workflows, or you can right-click and copy the link to the workflow which can be used in the Galaxy form to import workflows.

CTB Workflow

Last updated May 28, 2020

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Tests: ❌ Results: Not yet automated

flowchart TD
  11["Compound Search"];
  5 -->|outfile| 11;
  13["Remove duplicated molecules"];
  5 -->|outfile| 13;
  19["Remove counterions and fragments"];
  13 -->|outfile| 19;
  2["Online data"];
  19 -->|outfile| 29;
  30["Compound Convert"];
  19 -->|outfile| 30;
  31["Molecules to Fingerprints"];
  19 -->|outfile| 31;
  39["Natural Product"];
  29 -->|outfile| 39;
  40["Molecules to Fingerprints"];
  29 -->|outfile| 40;
  44["NxN Clustering"];
  40 -->|outfile| 44;
  5["Change Title"];
  2 -->|output| 5;

Importing into Galaxy

Below are the instructions for importing these workflows directly into your Galaxy server of choice to start using them!
Hands-on: Importing a workflow
  • Click on Workflow on the top menu bar of Galaxy. You will see a list of all your workflows.
  • Click on galaxy-upload Import at the top-right of the screen
  • Provide your workflow
    • Option 1: Paste the URL of the workflow into the box labelled “Archived Workflow URL”
    • Option 2: Upload the workflow file in the box labelled “Archived Workflow File”
  • Click the Import workflow button

Below is a short video demonstrating how to import a workflow from GitHub using this procedure:

Video: Importing a workflow from URL