Dateien nach "mod" hochladen

mod/hydroxylation.py

@@ -1,6 +1,6 @@
 config.ilp.solver="CPLEX"
 
-#phenylalanine = Graph.fromGMLString(
+phenylalanine = Graph.fromGMLString(
 """
     graph [
         node [ id 1 label "C" ]
@@ -51,9 +51,9 @@ config.ilp.solver="CPLEX"
         edge [ source 15 target 23 label "-" ]                        
     ]
 """ 
-#   , name="Phenylalanine")
+, name="Phenylalanine")
 
-#noradrenalin = Graph.fromGMLString(
+noradrenalin = Graph.fromGMLString(
 """
     graph [
         node [ id 1 label "C" ]
@@ -103,7 +103,7 @@ config.ilp.solver="CPLEX"
 		edge [ source 8 target 27 label "-" ]
 		edge [ source 9 target 26 label "-" ]                        
     ]"""
-#, name="Noradrenalin")
+, name="Noradrenalin")
 
 vanilline = Graph.fromGMLString(
 """
@@ -235,7 +235,7 @@ rule [
 """
 #)
 
-#decarboxylation = Rule.fromGMLString(
+decarboxylation = Rule.fromGMLString(
 """
 rule [
    left [
@@ -257,9 +257,9 @@ rule [
    ]
 ]
 """
-#)
+)
 
-aldehydation = Rule.fromGMLString(
+###aldehydation = Rule.fromGMLString(
 """
 rule [
 	left [
@@ -285,7 +285,7 @@ rule [
 	]
 ]
 """
-)
+#)
 
 
 flowPrinter = FlowPrinter()
@@ -312,12 +312,25 @@ postSection("Product Graphs")
 for a in dg.vertices:
 	a.graph.print()
 
-flowAutocata = Flow(dg)
-flowAutocata.addSource(cinnamon)
-flowAutocata.addSink(vanilline)
-flowAutocata.findSolutions()
-flowAutocata.solutions.list()
-flowAutocata.solutions.print(flowPrinter)
+flow = Flow(dg)
+
+flow.addSource(cinnamon)
+flow.addSink(vanilline)
+#Vanilla has 6
+flow.findSolutions(maxNumSolutions=7)
+#flow.addConstraint(inFlow(cinnamon) == 1)
+#flow.addConstraint(outFlow(vanilline) == 1)
+
+'''
+flow.addSource(phenylalanine)
+flow.addSink(noradrenalin)
+#Dopamine has 24
+flow.findSolutions(maxNumSolutions=25)
+#flow.addConstraint(inFlow(phenylalanine) == 1)
+#flow.addConstraint(outFlow(noradrenalin) == 1)
+'''
+flow.solutions.list()
+flow.solutions.print(flowPrinter)
 
 
 sys.exit(0)