fixed indentation error and ran mcsm_wrapper dcs

mcsm/mcsm.py

@@ -156,11 +156,10 @@ def build_result_dict(web_result_raw):
     result_dict = {}
     for line in mytext.split('\n'):
         fields = line.split(':')
-    #    print(fields)
+        #print(fields)
         if len(fields) > 1:  # since Mutaton information is empty
         	dict_entry = dict([(x, y) for x, y in zip(fields[::2], fields[1::2])])
         result_dict.update(dict_entry)
-
     return result_dict
 #%%
 #=======================================================================

mcsm/mcsm_wrapper.py

@@ -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)