|
|
ca68996264
|
renamed file runFoldx.py in test2/ to reflect this
|
2021-02-09 10:54:35 +00:00 |
|
|
|
86670bbac3
|
remove shell scripts run with subprocess() and launch foldx directly from python
|
2021-02-08 18:06:02 +00:00 |
|
|
|
9df3913a84
|
modifying script to avoid invoking bash as a subprocess
|
2021-02-08 16:59:42 +00:00 |
|
|
|
99b77434b5
|
more debug
|
2021-02-08 16:16:53 +00:00 |
|
|
|
fa25a30dcf
|
fixup broken shell scripts
|
2021-02-08 15:44:21 +00:00 |
|
|
|
1f8cfc2403
|
test2 bugfixes
|
2021-02-08 15:24:22 +00:00 |
|
|
|
7a9b16255a
|
added user defined option for processing dir to allow me to specify external storage device for running it
|
2020-12-02 11:26:26 +00:00 |
|
|
|
802522d1c6
|
updating notes to running_scripts.py as running for another drug-target
|
2020-11-17 13:55:16 +00:00 |
|
|
|
7d36e0e36b
|
fixed white space prob with mcsm input with merge
|
2020-07-14 14:07:23 +01:00 |
|
|
|
83383b4493
|
finding discrepancy in merging or dfs,grrrr
|
2020-07-13 18:31:29 +01:00 |
|
|
|
e4a7deae7b
|
minor tidy up in foldx, mcsm and dssp scripts
|
2020-07-09 14:04:16 +01:00 |
|
|
|
f8e345f5bc
|
adding default dirs and filenames to argparse in foldx and mcsm
|
2020-07-09 12:57:08 +01:00 |
|
|
|
01fbc2a87b
|
ran foldx and mcsm (get) for 33k dataset
|
2020-07-08 20:30:32 +01:00 |
|
|
|
4d686e2933
|
refactor foldx pipeline to include:
* command-line args
* creating necessary dirs automagically
* code cleanup, syntax errors, etc etc
|
2020-06-30 17:14:30 +01:00 |
|
