Created
August 26, 2013 08:49
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Use of find_decoys.py
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| import find_decoys | |
| query_files = ["CID_389710.sdf"] #this is a list with a single file name | |
| db_files = ["ligand.sdf"] #Here, the same. | |
| results = find_decoys.find_decoys(query_files = query_files, db_files = db_files) | |
| # This last change is not mandatory, but since it is a function with | |
| # so many arguments, it's very easy to misplace them when not using | |
| # keyword arguments. This way the order of the arguments doesn't | |
| # matter, as we are specifying what is each argument explicitly. | |
| #Also note that find_decoys.find_decoys() is a generator function, which means that by calling it it returns | |
| # an iterator, and the actual work is done while iterating over it. | |
| #So up to this point no work has been done. | |
| #Let's start doing the job: | |
| for result in results: | |
| #Here it is working | |
| print result | |
| #And now it has finished, after exhausting the iterator. | |
| #The results yielded by the iterator are just information used by the GUI to display the progress bar | |
| # so they are not the most useful thing int he world. You can print them or do whatever you like with them, but | |
| # the iterator must be itereated over, otherwise no work will be done. |
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