XML RPC Services

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Revision as of 18:47, 22 February 2007 by JohnIrwin (talk | contribs)
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We offer several XML RPC services.

  • Step 1. Download the client
  • Step 2. Download the sample data
    • Sample data ZIP file [2]
    • Browse sample data [3]
    • unzip dud40.zip
  • Step 3. Protonate AChE receptor PDB file
    • client.py upr ache ; upr is United-atom Protonate Receptor
      • ; this takes rec.pdb and returns newrec.pdb, with united atoms protonated
  • Step 4. Run DOCK Blaster
  • Step 5. Upload data and process in ZINC
    • client.py upload actives.py ; returns ZINC upload number
  • Step 6. Search ZINC using SMILES
    • client.py smiles test1.smi
  • Step 7. Search ZINC using SMARTS
    • client.py smarts test2.sma
  • Step 8.