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github.com/aretasg/dockit
/ functions
Functions
16 in github.com/aretasg/dockit
⨍
Functions
16
◇
Types & classes
0
↓ 5 callers
Function
usage
Print helpful, accurate usage statement to stdout.
app/prepare_flexreceptor4.py:23
↓ 3 callers
Function
usage
Print helpful, accurate usage statement to stdout.
app/prepare_receptor4.py:20
↓ 3 callers
Function
usage
Print helpful, accurate usage statement to stdout.
app/prepare_ligand4.py:20
↓ 2 callers
Function
get_results
()
app/get_results.py:79
↓ 2 callers
Function
parse_pdb
(pdb_file)
app/dockit.py:22
↓ 1 callers
Function
collect_results
(path)
app/get_results.py:42
↓ 1 callers
Function
dockit
(verbose, reset, minimization)
app/dockit.py:228
↓ 1 callers
Function
dockit_vina
(param_dict, root_dir, app_dir, ligands_dir, targets_dir, stdout)
app/dockit.py:119
↓ 1 callers
Function
dump_csv
(docking_data, results_dir)
app/get_results.py:66
↓ 1 callers
Function
logging_conf
()
app/logging_conf.py:1
↓ 1 callers
Function
parse_param_csv
(param_dir)
app/dockit.py:37
↓ 1 callers
Function
parse_result_pdbqt
(pdbqt_dir, engine)
app/get_results.py:11
↓ 1 callers
Function
parse_smina_result_pdbqt
(pdbqt_dir, engine)
app/get_results.py:25
↓ 1 callers
Function
reset_
(path)
app/dockit.py:109
↓ 1 callers
Function
vina_config
( config_dir, targets_pdbqt_dir, ligands_pdbqt_dir, results_dir, ligand, row, engi
app/dockit.py:59
Function
run_cmd
(vina_command, shell, stdout)
app/dockit.py:212