Dateien nach "mod" hochladen

mod/hydroxylation.py

@@ -211,6 +211,30 @@ rule [
 """
 )
 
+#hydroxylation = Rule.fromGMLString(
+"""
+rule [
+   left [
+    node [ id 1 label "H" ]
+    edge [ source 1 target 2 label "-" ]
+   ]
+   context [
+    node [ id 2 label "C" ]
+	node [ id 3 label "C" ]
+	node [ id 4 label "C" ]
+	edge [ source 2 target 3 label ":" ]
+	edge [ source 2 target 4 label ":" ]
+   ]
+   right [
+    node [ id 5 label "O" ]
+    node [ id 6 label "H" ]
+    edge [ source 2 target 5 label "-" ]                                                                                                  
+    edge [ source 5 target 6 label "-" ]                   
+   ]
+]
+"""
+#)
+
 #decarboxylation = Rule.fromGMLString(
 """
 rule [
@@ -277,21 +301,19 @@ for a in inputRules:
 dg = DG(graphDatabase=inputGraphs)
 dg.build().execute(
 	addSubset(inputGraphs)
-	>> rightPredicate[
+	>>repeat(inputRules)
-		lambda d: all(g.vLabelCount("C") <= 30 for g in d.right)
-	](
-		repeat(inputRules)
-	)
 )
+
+#rightPredicate[
+#		lambda d: all(g.vLabelCount("C") <= 30 for g in d.right)
+#	](
 dg.print()
 postSection("Product Graphs")
 for a in dg.vertices:
 	a.graph.print()
 
 flowAutocata = Flow(dg)
-flowAutocata.overallAutocatalysis.enable()
+flowAutocata.addSource(cinnamon)
-for a in {cinnamon}:
-	flowAutocata.addSource(a)
 flowAutocata.addSink(vanilline)
 flowAutocata.findSolutions()
 flowAutocata.solutions.list()

mod/n-methylation.py

@@ -114,6 +114,27 @@ nmethylation = Rule.fromGMLString(
 ]"""
 )
 
+#doublebondflip = Rule.fromGMLString(
+"""rule [
+   left [
+     edge [ source 1 target 2 label "-" ]
+	edge [ source 2 target 3 label "-" ]
+	edge [ source 3 target 4 label "=" ]
+   ]
+   context [
+     node [ id 1 label "H" ]
+     node [ id 2 label "N" ]
+     node [ id 3 label "C"]
+     node [ id 4 label "N"]
+   ]
+   right [
+     edge [ source 1 target 4 label "-" ]
+	edge [ source 4 target 3 label "-" ]
+	edge [ source 3 target 2 label "=" ]                       
+   ]
+]"""
+#)
+
 flowPrinter = FlowPrinter()
 flowPrinter.printUnfiltered = False
 
@@ -127,11 +148,7 @@ for a in inputRules:
 dg = DG(graphDatabase=inputGraphs)
 dg.build().execute(
 	addSubset(inputGraphs)
-	>> rightPredicate[
+	>>repeat(inputRules)
-		lambda d: all(g.vLabelCount("C") <= 20 for g in d.right)
-	](
-		repeat(inputRules)
-	)
 )
 dg.print()
 postSection("Product Graphs")
@@ -139,9 +156,7 @@ for a in dg.vertices:
 	a.graph.print()
 
 flowAutocata = Flow(dg)
-flowAutocata.overallAutocatalysis.enable()
+flowAutocata.addSource(xanthine)
-for a in {xanthine}:
-	flowAutocata.addSource(a)
 flowAutocata.addSink(caffeine)
 flowAutocata.findSolutions()
 flowAutocata.solutions.list()