303 lines
8.4 KiB
Python
303 lines
8.4 KiB
Python
config.ilp.solver="CPLEX"
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cyanide = Graph.fromGMLString("""graph [
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node [ id 0 label "H" ]
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node [ id 1 label "C" ]
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node [ id 2 label "N" ]
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edge [ source 0 target 1 label "-" ]
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edge [ source 1 target 2 label "#" ]
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]""", name="Cyanide")
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adenine = Graph.fromGMLString(
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"""graph [
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node [ id 1 label "C" ]
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node [ id 2 label "C" ]
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node [ id 3 label "N" ]
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node [ id 4 label "C" ]
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node [ id 5 label "N" ]
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node [ id 6 label "N" ]
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node [ id 7 label "C" ]
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node [ id 8 label "N" ]
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node [ id 9 label "C" ]
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node [ id 10 label "N" ]
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node [ id 11 label "H" ]
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node [ id 12 label "H" ]
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node [ id 13 label "H" ]
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node [ id 14 label "H" ]
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node [ id 15 label "H" ]
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edge [ source 6 target 2 label "-" ]
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edge [ source 2 target 1 label "=" ]
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edge [ source 1 target 9 label "-" ]
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edge [ source 9 target 10 label "-" ]
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edge [ source 10 target 12 label "-" ]
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edge [ source 10 target 11 label "-" ]
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edge [ source 9 target 8 label "=" ]
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edge [ source 8 target 7 label "-" ]
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edge [ source 7 target 6 label "=" ]
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edge [ source 2 target 3 label "-" ]
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edge [ source 4 target 3 label "-" ]
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edge [ source 5 target 4 label "=" ]
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edge [ source 1 target 5 label "-" ]
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edge [ source 4 target 13 label "-" ]
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edge [ source 7 target 14 label "-" ]
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edge [ source 15 target 3 label "-" ]
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]"""
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, name="Adenine")
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chainN = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 1 target 2 label "-" ]
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edge [ source 1 target 3 label "-" ]
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edge [ source 4 target 5 label "#" ]
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]
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context [
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node [ id 1 label "N" ]
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node [ id 2 label "H"]
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node [ id 3 label "H"]
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node [ id 4 label "C"]
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node [ id 5 label "N"]
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]
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right [
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edge [ source 1 target 4 label "=" ]
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edge [ source 4 target 5 label "-" ]
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edge [ source 5 target 2 label "-" ]
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edge [ source 5 target 3 label "-" ]
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]
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]"""
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)
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chainC = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 1 target 2 label "-" ]
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edge [ source 1 target 3 label "-" ]
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edge [ source 3 target 4 label "#" ]
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edge [ source 5 target 7 label "-" ]
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]
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context [
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node [ id 1 label "C" ]
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node [ id 2 label "H"]
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node [ id 3 label "C"]
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node [ id 4 label "N"]
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node [ id 5 label "H"]
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node [ id 6 label "H"]
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node [ id 7 label "N"]
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edge [ source 6 target 7 label "-" ]
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]
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right [
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edge [ source 1 target 3 label "=" ]
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edge [ source 3 target 4 label "-" ]
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edge [ source 3 target 7 label "-" ]
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edge [ source 4 target 2 label "-" ]
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edge [ source 4 target 5 label "-" ]
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]
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]"""
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)
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branchtriple = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 2 target 3 label "#" ]
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edge [ source 5 target 6 label "-" ]
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]
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context [
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node [ id 1 label "_" ]
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node [ id 2 label "C"]
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node [ id 3 label "N"]
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node [ id 4 label "N"]
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node [ id 5 label "C"]
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node [ id 6 label "_"]
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edge [ source 1 target 2 label "-" ]
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edge [ source 4 target 5 label "#" ]
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]
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right [
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edge [ source 2 target 3 label "=" ]
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edge [ source 3 target 6 label "-" ]
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edge [ source 2 target 5 label "-" ]
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]
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constrainLabelAny [ label "_" labels [ label "H" label "C" ] ]
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]"""
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)
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branchdouble = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 2 target 3 label "=" ]
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edge [ source 5 target 6 label "-" ]
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]
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context [
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node [ id 1 label "_" ]
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node [ id 2 label "C"]
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node [ id 3 label "N"]
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node [ id 4 label "N"]
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node [ id 5 label "C"]
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node [ id 6 label "_"]
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edge [ source 1 target 2 label "-" ]
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edge [ source 4 target 5 label "#" ]
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]
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right [
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edge [ source 2 target 3 label "-" ]
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edge [ source 3 target 6 label "-" ]
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edge [ source 2 target 5 label "-" ]
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]
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constrainLabelAny [ label "_" labels [ label "H" label "C" ] ]
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]"""
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)
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#branchtripleH = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 2 target 3 label "#" ]
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edge [ source 5 target 6 label "-" ]
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]
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context [
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node [ id 1 label "H"]
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node [ id 2 label "C"]
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node [ id 3 label "N"]
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node [ id 4 label "N"]
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node [ id 5 label "C"]
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node [ id 6 label "H"]
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edge [ source 1 target 2 label "-" ]
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edge [ source 4 target 5 label "#" ]
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]
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right [
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edge [ source 2 target 3 label "=" ]
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edge [ source 3 target 6 label "-" ]
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edge [ source 2 target 5 label "-" ]
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]
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]"""
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#)
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#branchdoubleH = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 2 target 3 label "=" ]
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edge [ source 5 target 6 label "-" ]
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]
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context [
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node [ id 1 label "H"]
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node [ id 2 label "C"]
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node [ id 3 label "N"]
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node [ id 4 label "N"]
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node [ id 5 label "C"]
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node [ id 6 label "H"]
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edge [ source 1 target 2 label "-" ]
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edge [ source 4 target 5 label "#" ]
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]
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right [
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edge [ source 2 target 3 label "-" ]
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edge [ source 3 target 6 label "-" ]
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edge [ source 2 target 5 label "-" ]
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]
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]"""
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#)
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#branchtripleC = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 2 target 3 label "#" ]
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edge [ source 5 target 6 label "-" ]
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]
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context [
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node [ id 1 label "H"]
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node [ id 2 label "C"]
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node [ id 3 label "N"]
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node [ id 4 label "N"]
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node [ id 5 label "C"]
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node [ id 6 label "C"]
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edge [ source 1 target 2 label "-" ]
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edge [ source 4 target 5 label "#" ]
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]
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right [
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edge [ source 2 target 3 label "=" ]
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edge [ source 3 target 6 label "-" ]
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edge [ source 2 target 5 label "-" ]
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]
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]"""
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#)
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#branchdoubleC = Rule.fromGMLString(
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"""rule [
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left [
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edge [ source 2 target 3 label "=" ]
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edge [ source 5 target 6 label "-" ]
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]
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context [
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node [ id 1 label "H"]
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node [ id 2 label "C"]
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node [ id 3 label "N"]
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node [ id 4 label "N"]
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node [ id 5 label "C"]
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node [ id 6 label "C"]
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edge [ source 1 target 2 label "-" ]
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edge [ source 4 target 5 label "#" ]
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]
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right [
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edge [ source 2 target 3 label "-" ]
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edge [ source 3 target 6 label "-" ]
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edge [ source 2 target 5 label "-" ]
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]
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]"""
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#)
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def restriction(dg):
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for a in dg.right:
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if a.vLabelCount("C") + a.vLabelCount("N") > 8:
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return False
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return True
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flowPrinter = FlowPrinter()
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flowPrinter.printUnfiltered = False
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postSection("Loaded Graphs")
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for a in inputGraphs:
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a.print()
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postSection("Loaded Rules")
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for a in inputRules:
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a.print()
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dg = DG(graphDatabase=inputGraphs,
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labelSettings=LabelSettings(
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LabelType.Term,
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LabelRelation.Specialisation,
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LabelRelation.Specialisation))
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dg.build().execute(
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addSubset(inputGraphs)
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>> rightPredicate[
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restriction
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](
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repeat(revive(inputRules)) #Revive not necessary
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)
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)
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dg.print()
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postSection("Product Graphs")
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for a in dg.vertices:
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a.graph.print()
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flow = Flow(dg)
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flow.addSource(cyanide)
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flow.addSink(adenine)
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flow.findSolutions(maxNumSolutions=2)
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#flow.findSolutions()
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flow.solutions.list()
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flow.solutions.print(flowPrinter)
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sys.exit(0)
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rc = rcEvaluator(inputRules)
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for dRef in dg.derivations:
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der = dRef.derivation
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educt = rcId(der.left[0])
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for i in range(1, len(der.left)):
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educt = educt *rcParallel* rcId(der.left[i])
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product = rcId(der.right[0])
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for i in range(1, len(der.right)):
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product = product *rcParallel* rcId(der.right[i])
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rcExp = educt *rcSuper(allowPartial=False)* der.rule *rcSuper(allowPartial=False)* product
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res = rc.eval(rcExp)
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dRef.print()
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for a in res:
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a.print()
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a.printGML() |