XML RPC Services: Difference between revisions
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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 | ||
** | ** Sample data ZIP file [http://blaster.docking.org/data/dud40.zip] | ||
** | ** Browse sample data [http://blaster.docking.org/data/dud40/] | ||
* Step 3. Protonate receptor | ** unzip dud40.zip | ||
* Step 3. Protonate AChE receptor PDB file | |||
** client.py upr ache | ** client.py upr ache ; upr is United-atom Protonate Receptor | ||
*** takes rec.pdb and | *** ; 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 | ** 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. | * 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
- Client client.py
- Step 2. Download the sample data
- 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
- client.py upr ache ; upr is United-atom Protonate Receptor
- 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.