Difference between revisions of "XML RPC Services"

From DISI
Jump to navigation Jump to search
Line 12: Line 12:
 
* Step 4. Run DOCK Blaster
 
* Step 4. Run DOCK Blaster
 
** client.py dock ache ; returns DOCK Blaster Job ID number
 
** client.py dock ache ; returns DOCK Blaster Job ID number
** browse results [http://blaster.docking.org/cgi-bin/jobwatch.pl?jobid=999 | results]
+
** browse results [http://blaster.docking.org/cgi-bin/jobwatch.pl?jobid=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
 
** client.py upload actives.py ; returns ZINC upload number

Revision as of 20:00, 22 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
    • client.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
    • client.py dock ache ; returns DOCK Blaster Job ID number
    • browse results | results
  • Step 5. Upload data and process ligands in ZINC
    • client.py upload actives.py ; returns ZINC upload number
  • Step 6. Search ZINC using SMILES
    • client.py match_smiles test1.smi; returns list
  • Step 7. Search ZINC using SMARTS
    • client.py match_smarts test2.sma; returns list
  • Step 8. Find similars in ZINC
    • client.py getsimilars actives.smi; returns list
  • Step 9. Find decoys in ZINC
    • client.py getdecoys actives.smi; returns list
  • Step 10.
  • Step 11.
  • Step 12.
  • Step 13.