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2eab17cb9e
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uncommented some debug output for mcsm, pandas and numpy conflict. So temporarily resolved it by running from base env
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2021-02-11 10:53:23 +00:00 |
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0fd3e75ab0
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renamed files
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2021-02-10 11:53:20 +00:00 |
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fc4313045f
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adding options to specify files by user
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2020-11-27 13:02:15 +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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46b1505fdf
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remove white space in colnames before mcsm format output
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2020-07-14 12:59:40 +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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0379d3e241
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renamed mcsm_wrapper to run_mcsm
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2020-07-09 13:33:56 +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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6402990154
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minor edits to format mcsm data like sorting df
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2020-07-09 11:15:56 +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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e2f319ba42
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various debug, doc, and args
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2020-05-25 14:27:25 +01:00 |
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b28d866237
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handle not ready (refresh) url
Please enter the commit message for your changes. Lines starting
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2020-04-21 17:12:18 +01:00 |
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a405aa17c3
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moved scripts to /ind_scripts & added add col to formatting script
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2020-04-20 12:52:10 +01:00 |
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e94da61871
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fixed indentation error and ran mcsm_wrapper dcs
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2020-04-17 12:19:08 +01:00 |
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e50466da39
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add wrapper and mcsm library
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2020-04-16 17:45:24 +01:00 |
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7aafa72e10
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defined method for formatting mcsm_results
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2020-04-14 11:30:36 +01:00 |
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45889990e7
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saving work for the day
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2020-04-11 19:00:39 +01:00 |
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7d2241ad81
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added lambda func to normalise duet and aff values
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2020-04-11 18:52:57 +01:00 |
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398eccd246
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added script to format results
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2020-04-10 19:32:47 +01:00 |
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f5241048b4
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saving work for today
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2020-04-09 16:40:45 +01:00 |
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0550cfe0e2
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adding separae script for getting results for mcsm
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2020-04-09 15:42:56 +01:00 |
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7cee9b21e2
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refactoring bash into python to run mcsm
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2020-04-08 18:27:51 +01:00 |
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