XML RPC Services

From DISI
Revision as of 19:58, 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
  • Step 3. Protonate AChE receptor PDB file
    • client.py protonate_united ache ; expects rec.pdb ; returns newrec.pdb
      • ; this takes rec.pdb and returns newrec.pdb, with united atoms protonated
  • Step 4. Run DOCK Blaster
    • client.py dock ache ; returns DOCK Blaster Job ID number
    • browse results | results
  • Step 5. Upload data and process ligands in ZINC
    • client.py upload actives.py ; returns ZINC upload number
  • Step 6. Search ZINC using SMILES
    • client.py match_smiles test1.smi; returns list
  • Step 7. Search ZINC using SMARTS
    • client.py match_smarts test2.sma; returns list
  • Step 8. Find similars in ZINC
    • client.py getsimilars actives.smi; returns list
  • Step 9. Find decoys in ZINC
    • client.py getdecoys actives.smi; returns list
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