diff --git a/mod/hydroxylation.py b/mod/hydroxylation.py index 8e4c458..0fe24ff 100644 --- a/mod/hydroxylation.py +++ b/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) diff --git a/mod/summaryDopamine.pdf b/mod/summaryDopamine.pdf new file mode 100644 index 0000000..c8b3f87 Binary files /dev/null and b/mod/summaryDopamine.pdf differ diff --git a/mod/summaryVanilline.pdf b/mod/summaryVanilline.pdf new file mode 100644 index 0000000..7381987 Binary files /dev/null and b/mod/summaryVanilline.pdf differ