XML RPC Services

We offer several XML RPC services.

• Step 1. Download the client
  • Client client.py
• Step 2. Download the sample data
  • Sample data ZIP file [1]
  • Browse sample data [2]
  • 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
  • client.py blaster ache ; returns DOCK Blaster Job ID number
  • connect to browser to see results http://blaster.docking.org/cgi-bin/jobwatch.pl?jobid=999
• 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.