Difference between revisions of "XML RPC Services"

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** Client [http://blaster.docking.org/xmlrpc/client9.py client.py]
 
** Client [http://blaster.docking.org/xmlrpc/client9.py client.py]
 
* Step 2. Download the sample data
 
* Step 2. Download the sample data
** Client [http://blaster.docking.org/xmlrpc/testdata.tar.gz testdata.tar.gz]
+
** Sample data ZIP file [http://blaster.docking.org/data/dud40.zip]
** gunzip testdata.tar.gz
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** Browse sample data [http://blaster.docking.org/data/dud40/]
* Step 3. Protonate receptor
+
** unzip dud40.zip
** cd ache
+
* Step 3. Protonate AChE receptor PDB file
** client.py upr ache
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** client.py upr ache   ; upr is United-atom Protonate Receptor
*** takes rec.pdb and produces newrec.pdb
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*** ; this takes rec.pdb and returns newrec.pdb, with united atoms protonated
 
* Step 4. Run DOCK Blaster
 
* Step 4. Run DOCK Blaster
** client.py blaster ache
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** 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
 
** connect to browser to see results http://blaster.docking.org/cgi-bin/jobwatch.pl?jobid=999
 
* Step 5. Upload data and process in ZINC
 
* Step 5. Upload data and process in ZINC
** client.py upload actives.py
+
** client.py upload actives.py ; returns ZINC upload number
* Step 6.
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* Step 6. Search ZINC using SMILES
 +
** client.py smiles test1.smi
 +
* Step 7. Search ZINC using SMARTS
 +
** client.py smarts test2.sma
 +
* Step 8.

Revision as of 18:46, 22 February 2007

We offer several XML RPC services.

  • Step 1. Download the client
  • 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
  • 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.