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updating get_results_def.py

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This commit is contained in:
Tanushree Tunstall 2021-02-12 11:38:21 +00:00
parent c146ea0f43
commit db1c950c39
2 changed files with 47 additions and 24 deletions
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17
dynamut/submit_def.py
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@ -31,7 +31,7 @@ def request_calculation(pdb_file
#, out_url_file
):
"""
Makes a POST request for a ligand affinity prediction.
Makes a POST request for dynamut predictions.
@param pdb_file: valid path to pdb structure
@type string
@ -100,12 +100,17 @@ indir = datadir + '/' + drug + '/input'
outdir = datadir + '/' + drug + '/output'
#outdir = homedir + '/git/LSHTM_analysis/dynamut' # for example
my_pdb_file = homedir + '/git/Data/streptomycin/input/gid_complex.pdb'
my_mutation_list = homedir + '/git/Data/streptomycin/output/snp_batches/50/snp_batch_00.txt'
my_chain = 'A'
my_batch = 1
#my_outfile = dynamut_temp_dir + '/dynamut_result_url_batch_' + str(batch_no) + '.txt'
my_pdb_file = homedir + '/git/Data/streptomycin/input/gid_complex.pdb'
# batch 1: 00.txt
#my_mutation_list = homedir + '/git/Data/streptomycin/output/snp_batches/50/snp_batch_00.txt'
#my_batch = 1
# batch 2: 01.txt
my_mutation_list = outdir + '/snp_batches/50/snp_batch_01.txt'
my_batch = 2
# %% call this function
request_calculation (pdb_file = my_pdb_file
, mutation_list = my_mutation_list