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2eab87da62
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fix runFoldx so that it looks for a missing rotabase.txt in the process_dir and also print the foldx command that will be run
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2021-09-29 18:24:06 +01:00 |
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534a6754cd
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add foldx5 wrapper
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2021-02-09 15:45:21 +00:00 |
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4163ede798
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dont break when the pdb file is in a weird place with a weird name
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2021-02-09 15:20:55 +00:00 |
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8302d01867
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check to handle missing I/O/P dirs if drug unset
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2021-02-09 15:00:03 +00:00 |
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56150ae3c8
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various changes
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2021-02-09 14:42:44 +00:00 |
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1f8cfc2403
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test2 bugfixes
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2021-02-08 15:24:22 +00:00 |
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7a9b16255a
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added user defined option for processing dir to allow me to specify external storage device for running it
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2020-12-02 11:26:26 +00:00 |
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802522d1c6
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updating notes to running_scripts.py as running for another drug-target
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2020-11-17 13:55:16 +00:00 |
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7d36e0e36b
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fixed white space prob with mcsm input with merge
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2020-07-14 14:07:23 +01:00 |
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83383b4493
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finding discrepancy in merging or dfs,grrrr
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2020-07-13 18:31:29 +01:00 |
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e4a7deae7b
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minor tidy up in foldx, mcsm and dssp scripts
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2020-07-09 14:04:16 +01:00 |
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f8e345f5bc
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adding default dirs and filenames to argparse in foldx and mcsm
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2020-07-09 12:57:08 +01:00 |
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01fbc2a87b
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ran foldx and mcsm (get) for 33k dataset
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2020-07-08 20:30:32 +01:00 |
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4d686e2933
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refactor foldx pipeline to include:
* command-line args
* creating necessary dirs automagically
* code cleanup, syntax errors, etc etc
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2020-06-30 17:14:30 +01:00 |
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