XML RPC Services

We offer several XML RPC (XMLRPC) services. These are based on supported XML RPC Procedures. This page is a crib sheet on how to use these services. Note that the use of docking.org services may be subject to quotas. see http://www.xmlrpc.com/

• Step 1. Download the client
  • Client xmlclient.py
• Step 2. Download the sample data
  • Sample data ZIP file dud40.zip
  • Browse sample data
  • unzip dud40.zip
• Step 3. Protonate AChE receptor PDB file
  • xmlclient.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
  • xmlclient.py dock ache ; returns DOCK Blaster Job ID number
  • browse results | results
• Step 5. Upload data and process ligands in ZINC
  • xmlclient.py upload actives.smi ; returns ZINC upload number
• Step 6. Search ZINC using SMILES
  • xmlclient.py match_smiles test1.smi; returns list
• Step 7. Search ZINC using SMARTS
  • xmlclient.py match_smarts test2.sma; returns list
• Step 8. Find similars in ZINC
  • xmlclient.py getsimilars actives.smi; returns list
• Step 9. Find decoys in ZINC
  • xmlclient.py getdecoys actives.smi; returns list
• Step 10. blah
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