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fixed indentation error and ran mcsm_wrapper dcs

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This commit is contained in:
Tanushree Tunstall 2020-04-17 12:19:08 +01:00
parent e50466da39
commit e94da61871
2 changed files with 8 additions and 8 deletions
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5
mcsm/mcsm_wrapper.py
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@ -63,7 +63,8 @@ outfile_format = outdir + '/' + out_filename_format
#%%=====================================================================
def submit_mcsm():
my_chain = 'A'
my_ligand_id = 'DCS' # FIXME
# my_ligand_id = 'DCS' # FIXME
my_ligand_id = 'RMP' # FIXME
my_affinity = 10
print('Result urls and error file (if any) will be written in: ', outdir)
@ -88,6 +89,7 @@ def submit_mcsm():
, 'minutes, but will be longer for more mutations.')
#%%=====================================================================
def get_results():
output_df = pd.DataFrame()
url_counter = 1 # HURR DURR COUNT STARTEDS AT ONE1`!1
infile_len = os.popen('wc -l < %s' % result_urls).read() # quicker than using Python :-) #FIXME filenme (infile_urls)
@ -97,7 +99,6 @@ def get_results():
with open(result_urls, 'r') as urlfile:
for line in urlfile:
url_line = line.strip()
# call functions
results_interim = scrape_results(url_line)
result_dict = build_result_dict(results_interim)