Xanthosine Methylation

Adapted the mod python script to start with Xanthosine and lose xanthosine. Shows dg.print() error wenn n7methylation included. Ist das N Bindungszahl Verletzung?
This commit is contained in:
kilian 2026-05-06 12:38:24 +02:00
parent 8a0061f859
commit c1a646a6a1

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@ -0,0 +1,505 @@
config.ilp.solver="CPLEX"
xanthine = Graph.fromGMLString("""graph [
node [ id 0 label "N" ]
node [ id 1 label "C" ]
node [ id 2 label "N" ]
node [ id 3 label "C" ]
node [ id 4 label "C" ]
node [ id 5 label "C" ]
node [ id 6 label "N" ]
node [ id 7 label "C" ]
node [ id 8 label "N" ]
node [ id 9 label "O" ]
node [ id 10 label "O" ]
node [ id 11 label "H" ]
node [ id 12 label "H" ]
node [ id 13 label "H" ]
node [ id 14 label "H" ]
edge [ source 1 target 0 label "-" ]
edge [ source 2 target 1 label "-" ]
edge [ source 3 target 2 label "-" ]
edge [ source 4 target 3 label "=" ]
edge [ source 5 target 4 label "-" ]
edge [ source 0 target 5 label "-" ]
edge [ source 8 target 3 label "-" ]
edge [ source 7 target 8 label "=" ]
edge [ source 6 target 7 label "-" ]
edge [ source 4 target 6 label "-" ]
edge [ source 9 target 1 label "=" ]
edge [ source 10 target 5 label "=" ]
edge [ source 11 target 0 label "-" ]
edge [ source 12 target 2 label "-" ]
edge [ source 13 target 6 label "-" ]
edge [ source 14 target 7 label "-" ]
]""", name="Xanthine")
xanthosine = Graph.fromGMLString("""graph [
node [ id 0 label "N" ]
node [ id 1 label "C" ]
node [ id 2 label "N" ]
node [ id 3 label "C" ]
node [ id 4 label "C" ]
node [ id 5 label "C" ]
node [ id 6 label "N" ]
node [ id 7 label "C" ]
node [ id 8 label "N" ]
node [ id 9 label "O" ]
node [ id 10 label "O" ]
node [ id 11 label "H" ]
node [ id 12 label "H" ]
node [ id 13 label "H" ]
node [ id 14 label "C" ]
node [ id 15 label "H" ]
node [ id 16 label "C" ]
node [ id 17 label "H" ]
node [ id 18 label "O" ]
node [ id 19 label "H" ]
node [ id 20 label "C" ]
node [ id 21 label "H" ]
node [ id 22 label "O" ]
node [ id 23 label "H" ]
node [ id 24 label "C" ]
node [ id 25 label "O" ]
node [ id 26 label "H" ]
node [ id 27 label "C" ]
node [ id 28 label "H" ]
node [ id 29 label "H" ]
node [ id 30 label "O" ]
node [ id 31 label "H" ]
edge [ source 1 target 0 label "-" ]
edge [ source 2 target 1 label "-" ]
edge [ source 3 target 2 label "-" ]
edge [ source 4 target 3 label "=" ]
edge [ source 5 target 4 label "-" ]
edge [ source 0 target 5 label "-" ]
edge [ source 8 target 3 label "-" ]
edge [ source 7 target 8 label "-" ]
edge [ source 6 target 7 label "=" ]
edge [ source 4 target 6 label "-" ]
edge [ source 9 target 1 label "=" ]
edge [ source 10 target 5 label "=" ]
edge [ source 11 target 0 label "-" ]
edge [ source 12 target 2 label "-" ]
edge [ source 13 target 7 label "-" ]
edge [ source 14 target 8 label "-" ]
edge [ source 15 target 14 label "-" ]
edge [ source 25 target 14 label "-" ]
edge [ source 16 target 14 label "-" ]
edge [ source 17 target 16 label "-" ]
edge [ source 18 target 16 label "-" ]
edge [ source 19 target 18 label "-" ]
edge [ source 20 target 16 label "-" ]
edge [ source 21 target 20 label "-" ]
edge [ source 22 target 20 label "-" ]
edge [ source 23 target 22 label "-" ]
edge [ source 24 target 20 label "-" ]
edge [ source 25 target 24 label "-" ]
edge [ source 26 target 24 label "-" ]
edge [ source 27 target 24 label "-" ]
edge [ source 28 target 27 label "-" ]
edge [ source 29 target 27 label "-" ]
edge [ source 30 target 27 label "-" ]
edge [ source 31 target 30 label "-" ]
]""", name="Xanthosine")
caffeine = Graph.fromGMLString("""graph [
node [ id 0 label "N" ]
node [ id 1 label "C" ]
node [ id 2 label "N" ]
node [ id 3 label "C" ]
node [ id 4 label "C" ]
node [ id 5 label "C" ]
node [ id 6 label "N" ]
node [ id 7 label "C" ]
node [ id 8 label "N" ]
node [ id 9 label "O" ]
node [ id 10 label "O" ]
node [ id 11 label "C" ]
node [ id 12 label "C" ]
node [ id 13 label "C" ]
node [ id 14 label "H" ]
node [ id 15 label "H" ]
node [ id 16 label "H" ]
node [ id 17 label "H" ]
node [ id 18 label "H" ]
node [ id 19 label "H" ]
node [ id 20 label "H" ]
node [ id 21 label "H" ]
node [ id 22 label "H" ]
node [ id 23 label "H" ]
edge [ source 1 target 0 label "-" ]
edge [ source 2 target 1 label "-" ]
edge [ source 3 target 2 label "-" ]
edge [ source 4 target 3 label "=" ]
edge [ source 5 target 4 label "-" ]
edge [ source 0 target 5 label "-" ]
edge [ source 8 target 3 label "-" ]
edge [ source 7 target 8 label "=" ]
edge [ source 6 target 7 label "-" ]
edge [ source 4 target 6 label "-" ]
edge [ source 9 target 1 label "=" ]
edge [ source 10 target 5 label "=" ]
edge [ source 11 target 0 label "-" ]
edge [ source 12 target 2 label "-" ]
edge [ source 13 target 6 label "-" ]
edge [ source 14 target 7 label "-" ]
edge [ source 11 target 15 label "-" ]
edge [ source 11 target 16 label "-" ]
edge [ source 11 target 17 label "-" ]
edge [ source 12 target 18 label "-" ]
edge [ source 12 target 19 label "-" ]
edge [ source 12 target 20 label "-" ]
edge [ source 13 target 21 label "-" ]
edge [ source 13 target 22 label "-" ]
edge [ source 13 target 23 label "-" ]
]""", name="Caffeine")
#nmethylation = Rule.fromGMLString(
"""rule [
left [
node [ id 1 label "H" ]
edge [ source 1 target 2 label "-" ]
]
context [
node [ id 2 label "N" ]
node [ id 3 label "C"]
node [ id 4 label "C"]
edge [ source 3 target 2 label "-" ]
edge [ source 4 target 2 label "-" ]
]
right [
node [ id 5 label "C" ]
node [ id 6 label "H" ]
node [ id 7 label "H" ]
node [ id 8 label "H" ]
edge [ source 2 target 5 label "-" ]
edge [ source 5 target 6 label "-" ]
edge [ source 5 target 7 label "-" ]
edge [ source 5 target 8 label "-" ]
]
]"""
#)
n1methylation = Rule.fromGMLString(
"""rule [
left [
node [ id 1 label "H" ]
edge [ source 1 target 2 label "-" ]
]
context [
node [ id 2 label "N" ]
node [ id 3 label "C"]
node [ id 4 label "C"]
node [ id 5 label "O"]
node [ id 6 label "O"]
node [ id 7 label "N"]
node [ id 8 label "C"]
node [ id 9 label "H"]
node [ id 10 label "H"]
node [ id 11 label "H"]
edge [ source 3 target 2 label "-" ]
edge [ source 4 target 2 label "-" ]
edge [ source 3 target 5 label "=" ]
edge [ source 4 target 6 label "=" ]
edge [ source 4 target 7 label "-" ]
edge [ source 8 target 7 label "-" ]
edge [ source 9 target 8 label "-" ]
edge [ source 10 target 8 label "-" ]
edge [ source 11 target 8 label "-" ]
]
right [
node [ id 12 label "C" ]
node [ id 13 label "H" ]
node [ id 14 label "H" ]
node [ id 15 label "H" ]
edge [ source 2 target 12 label "-" ]
edge [ source 12 target 13 label "-" ]
edge [ source 12 target 14 label "-" ]
edge [ source 12 target 15 label "-" ]
]
]"""
)
n3methylation = Rule.fromGMLString(
"""rule [
left [
node [ id 1 label "H" ]
edge [ source 1 target 2 label "-" ]
]
context [
node [ id 2 label "N" ]
node [ id 3 label "C"]
node [ id 4 label "C"]
node [ id 5 label "O"]
node [ id 6 label "C"]
node [ id 7 label "N"]
node [ id 8 label "C"]
node [ id 9 label "H" ]
node [ id 10 label "H" ]
node [ id 11 label "H" ]
edge [ source 3 target 2 label "-" ]
edge [ source 4 target 2 label "-" ]
edge [ source 3 target 5 label "=" ]
edge [ source 4 target 6 label "=" ]
edge [ source 6 target 7 label "-" ]
edge [ source 7 target 8 label "-" ]
edge [ source 8 target 9 label "-" ]
edge [ source 8 target 10 label "-" ]
edge [ source 8 target 11 label "-" ]
]
right [
node [ id 12 label "C" ]
node [ id 13 label "H" ]
node [ id 14 label "H" ]
node [ id 15 label "H" ]
edge [ source 2 target 12 label "-" ]
edge [ source 12 target 13 label "-" ]
edge [ source 12 target 14 label "-" ]
edge [ source 12 target 15 label "-" ]
]
]"""
)
n7methylation = Rule.fromGMLString(
"""rule [
left [
node [ id 1 label "N" ]
]
context [
node [ id 2 label "C"]
node [ id 3 label "N"]
node [ id 4 label "H"]
edge [ source 2 target 1 label "=" ]
edge [ source 3 target 2 label "-" ]
edge [ source 2 target 4 label "-" ]
]
right [
node [ id 1 label "N" '+']
node [ id 5 label "C" ]
node [ id 6 label "H" ]
node [ id 7 label "H" ]
node [ id 8 label "H" ]
edge [ source 1 target 5 label "-" ]
edge [ source 5 target 6 label "-" ]
edge [ source 5 target 7 label "-" ]
edge [ source 5 target 8 label "-" ]
]
]"""
)
deribolose = Rule.fromGMLString(
"""rule [
left [
node [ id 8 label "C" ]
node [ id 9 label "H" ]
node [ id 10 label "C" ]
node [ id 11 label "H" ]
node [ id 12 label "O" ]
node [ id 13 label "H" ]
node [ id 14 label "C" ]
node [ id 15 label "H" ]
node [ id 16 label "O" ]
node [ id 17 label "H" ]
node [ id 18 label "C" ]
node [ id 19 label "O" ]
node [ id 20 label "H" ]
node [ id 21 label "C" ]
node [ id 22 label "H" ]
node [ id 23 label "H" ]
node [ id 24 label "O" ]
node [ id 25 label "H" ]
edge [ source 7 target 8 label "-" ]
edge [ source 9 target 8 label "-" ]
edge [ source 19 target 8 label "-" ]
edge [ source 10 target 8 label "-" ]
edge [ source 11 target 10 label "-" ]
edge [ source 12 target 10 label "-" ]
edge [ source 13 target 12 label "-" ]
edge [ source 14 target 10 label "-" ]
edge [ source 15 target 14 label "-" ]
edge [ source 16 target 14 label "-" ]
edge [ source 17 target 16 label "-" ]
edge [ source 18 target 14 label "-" ]
edge [ source 19 target 18 label "-" ]
edge [ source 20 target 18 label "-" ]
edge [ source 21 target 18 label "-" ]
edge [ source 22 target 21 label "-" ]
edge [ source 23 target 21 label "-" ]
edge [ source 24 target 21 label "-" ]
edge [ source 25 target 24 label "-" ]
edge [ source 5 target 6 label "=" ]
edge [ source 6 target 7 label "-" ]
]
context [
node [ id 1 label "H" ]
node [ id 2 label "H" ]
node [ id 3 label "H" ]
node [ id 4 label "C" ]
node [ id 5 label "N" ]
node [ id 6 label "C" ]
node [ id 7 label "N" ]
edge [ source 1 target 4 label "-" ]
edge [ source 2 target 4 label "-" ]
edge [ source 3 target 4 label "-" ]
edge [ source 4 target 5 label "-" ]
]
right [
edge [ source 5 target 6 label "-" ]
edge [ source 6 target 7 label "=" ]
node [ id 26 label "H" ]
edge [ source 26 target 7 label "-" ]
]
]"""
)
n1demethylation = Rule.fromGMLString(
"""rule [
left [
node [ id 1 label "C" ]
node [ id 2 label "H" ]
node [ id 3 label "H" ]
node [ id 4 label "H" ]
edge [ source 5 target 1 label "-" ]
edge [ source 1 target 2 label "-" ]
edge [ source 1 target 3 label "-" ]
edge [ source 1 target 4 label "-" ]
]
context [
node [ id 5 label "N" ]
node [ id 6 label "C"]
node [ id 7 label "C"]
node [ id 8 label "O"]
node [ id 9 label "O"]
edge [ source 6 target 5 label "-" ]
edge [ source 7 target 5 label "-" ]
edge [ source 6 target 8 label "=" ]
edge [ source 7 target 9 label "=" ]
]
right [
node [ id 10 label "H" ]
edge [ source 10 target 5 label "-" ]
]
]"""
)
n3demethylation = Rule.fromGMLString(
"""rule [
left [
node [ id 1 label "C" ]
node [ id 2 label "H" ]
node [ id 3 label "H" ]
node [ id 4 label "H" ]
edge [ source 5 target 1 label "-" ]
edge [ source 1 target 2 label "-" ]
edge [ source 1 target 3 label "-" ]
edge [ source 1 target 4 label "-" ]
]
context [
node [ id 5 label "N" ]
node [ id 6 label "C"]
node [ id 7 label "C"]
node [ id 8 label "O"]
node [ id 9 label "N"]
node [ id 10 label "H" ]
edge [ source 6 target 5 label "-" ]
edge [ source 7 target 5 label "-" ]
edge [ source 6 target 8 label "=" ]
edge [ source 7 target 9 label "-" ]
edge [ source 9 target 10 label "-" ]
]
right [
node [ id 11 label "H" ]
edge [ source 11 target 5 label "-" ]
]
]"""
)
n7demethylation = Rule.fromGMLString(
"""rule [
left [
node [ id 1 label "C" ]
node [ id 2 label "H" ]
node [ id 3 label "H" ]
node [ id 4 label "H" ]
edge [ source 5 target 1 label "-" ]
edge [ source 1 target 2 label "-" ]
edge [ source 1 target 3 label "-" ]
edge [ source 1 target 4 label "-" ]
]
context [
node [ id 5 label "N" ]
node [ id 6 label "C"]
node [ id 7 label "C"]
node [ id 8 label "N"]
node [ id 9 label "H"]
edge [ source 6 target 5 label "-" ]
edge [ source 7 target 6 label "=" ]
edge [ source 8 target 7 label "-" ]
edge [ source 9 target 8 label "-" ]
]
right [
node [ id 10 label "H" ]
edge [ source 10 target 5 label "-" ]
]
]"""
)
flowPrinter = FlowPrinter()
flowPrinter.printUnfiltered = False
postSection("Loaded Graphs")
for a in inputGraphs:
a.print()
postSection("Loaded Rules")
for a in inputRules:
a.print()
dg = DG(graphDatabase=inputGraphs)
dg.build().execute(
addSubset(inputGraphs)
>> rightPredicate[
lambda d: all(g.vLabelCount("C") <= 20 for g in d.right)
](
repeat(inputRules)
)
)
dg.print()
postSection("Product Graphs")
for a in dg.vertices:
a.graph.print()
flowAutocata = Flow(dg)
flowAutocata.overallAutocatalysis.enable()
for a in {xanthosine}:
flowAutocata.addSource(a)
flowAutocata.addSink(caffeine)
flowAutocata.findSolutions()
flowAutocata.solutions.list()
flowAutocata.solutions.print(flowPrinter)
sys.exit(0)
rc = rcEvaluator(inputRules)
for dRef in dg.derivations:
der = dRef.derivation
educt = rcId(der.left[0])
for i in range(1, len(der.left)):
educt = educt *rcParallel* rcId(der.left[i])
product = rcId(der.right[0])
for i in range(1, len(der.right)):
product = product *rcParallel* rcId(der.right[i])
rcExp = educt *rcSuper(allowPartial=False)* der.rule *rcSuper(allowPartial=False)* product
res = rc.eval(rcExp)
dRef.print()
for a in res:
a.print()
a.printGML()