first commit

main.py

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+#-------------------------------------------------------------------------------
+# Name:        module1
+# Purpose:
+#
+# Author:      kzphy
+#
+# Created:     27/02/2019
+# Copyright:   (c) kzphy 2019
+# Licence:     <your licence>
+#-------------------------------------------------------------------------------
+import time
+
+def convert_time(second):
+    '''
+    Convert second to DAY, HOUR, MIN, SEC format. Parameter is second.
+    '''
+    day = second/86400
+    hour = (day - int(day))*24
+    minute = (hour - int(hour))*60
+    second = round((minute - int(minute))*60,4)
+    return(str(int(day)) + ' DAYS: '+ str(int(hour)) + ' HOURS: '+ str(int(minute)) + ' MINUTES: ' + str(second) + ' SECONDS')
+
+from PKS_Enumerator import *
+
+#ERY_core = 'CC[C@H]1OC(=O)[*][*sugar*][*][*sugar*][*]C[*]C(=O)[*][C@@H](O)[*]1'
+ERY_core = 'CC[C@H]1OC(=O)[*][*sugar*][C@H](C)[*sugar*][*]C[*]C(=O)[*][C@@H](O)[*]1'
+
+sample = PKS_Enumerator()
+start_time = time.time()
+sample.generate_templates_withExtendersNSugars(ERY_core)
+duration = convert_time(time.time()-start_time)
+print('Time Elapsed for Enumeration: ' + str(duration))