Difference between revisions of "XML RPC Services"

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* Step 1. Download the client
 
* Step 1. Download the client
** Client [http://blaster.docking.org/xmlrpc/client.py client.py]
+
** Client [http://blaster.docking.org/xmlrpc/xmlclient.py xmlclient.py]
 
* Step 2. Download the sample data
 
* Step 2. Download the sample data
 
** Sample data ZIP file [http://blaster.docking.org/data/dud40.zip dud40.zip]
 
** Sample data ZIP file [http://blaster.docking.org/data/dud40.zip dud40.zip]
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** unzip dud40.zip
 
** unzip dud40.zip
 
* Step 3. Protonate AChE receptor PDB file
 
* Step 3. Protonate AChE receptor PDB file
** client.py protonate_united ache ; expects rec.pdb ; returns newrec.pdb  
+
** xmlclient.py protonate_united ache ; expects rec.pdb ; returns newrec.pdb  
 
*** ; this takes rec.pdb and returns newrec.pdb, with united atoms protonated
 
*** ; this takes rec.pdb and returns newrec.pdb, with united atoms protonated
 
* Step 4. Run DOCK Blaster
 
* Step 4. Run DOCK Blaster
** client.py dock ache ; returns DOCK Blaster Job ID number
+
** xmlclient.py dock ache ; returns DOCK Blaster Job ID number
 
** browse results [http://blaster.docking.org/cgi-bin/jobwatch.pl?job_id=993&pin= | results]
 
** browse results [http://blaster.docking.org/cgi-bin/jobwatch.pl?job_id=993&pin= | results]
 
* Step 5. Upload data and process ligands in ZINC
 
* Step 5. Upload data and process ligands in ZINC
** client.py upload actives.py ; returns ZINC upload number
+
** xmlclient.py upload actives.py ; returns ZINC upload number
 
* Step 6. Search ZINC using SMILES
 
* Step 6. Search ZINC using SMILES
** client.py match_smiles test1.smi; returns list
+
** xmlclient.py match_smiles test1.smi; returns list
 
* Step 7. Search ZINC using SMARTS
 
* Step 7. Search ZINC using SMARTS
** client.py match_smarts test2.sma; returns list
+
** xmlclient.py match_smarts test2.sma; returns list
 
* Step 8. Find similars in ZINC
 
* Step 8. Find similars in ZINC
** client.py getsimilars actives.smi; returns list
+
** xmlclient.py getsimilars actives.smi; returns list
 
* Step 9. Find decoys in ZINC
 
* Step 9. Find decoys in ZINC
** client.py getdecoys actives.smi; returns list
+
** xmlclient.py getdecoys actives.smi; returns list
* Step 10.  
+
* Step 10. blah
**
+
** xmlclient.py blah blah
* Step 11.
+
* Step 11. blah
**
+
** xmlclient.py blah blah
* Step 12.
+
* Step 12. blah
**
+
** xmlclient.py blah blah
* Step 13.
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* Step 13. blah
**
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** xmlclient.py blah blah

Revision as of 18:53, 23 February 2007

We offer several XML RPC services.

  • Step 1. Download the client
  • Step 2. Download the sample data
  • 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.py ; 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
    • xmlclient.py blah blah
  • Step 11. blah
    • xmlclient.py blah blah
  • Step 12. blah
    • xmlclient.py blah blah
  • Step 13. blah
    • xmlclient.py blah blah