XML RPC Services: Difference between revisions
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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 | ** client.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 | ** 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=999 | results] | ||
* Step 5. Upload data and process 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 | ||
* Step 6. Search ZINC using SMILES | * Step 6. Search ZINC using SMILES | ||
** client.py | ** client.py match_smiles test1.smi; returns list | ||
* Step 7. Search ZINC using SMARTS | * Step 7. Search ZINC using SMARTS | ||
** client.py | ** client.py match_smarts test2.sma; returns list | ||
* Step 8. | * 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. | |||
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Revision as of 19:58, 22 February 2007
We offer several XML RPC services.
- Step 1. Download the client
- Client client.py
- Step 2. Download the sample data
- Sample data ZIP file dud40.zip
- Browse sample data
- unzip dud40.zip
- 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
- client.py protonate_united ache ; expects rec.pdb ; returns newrec.pdb
- 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.