kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Dateien nach "mod" hochladen

Browse Source
This commit is contained in:
kilian 2026-05-06 11:48:44 +02:00
parent 6b53da13f6
commit 8a0061f859
2 changed files with 83 additions and 17 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

100
mod/n-methylation_explicitME.py
View File

@ -295,31 +295,97 @@ n7methylation = Rule.fromGMLString(
]""" ]"""
) )
##ndemethylation = Rule.fromGMLString( n1demethylation = Rule.fromGMLString(
"""rule [ """rule [
left [ left [
node [ id 5 label "C" ] node [ id 1 label "C" ]
node [ id 6 label "H" ] node [ id 2 label "H" ]
node [ id 7 label "H" ] node [ id 3 label "H" ]
node [ id 8 label "H" ] node [ id 4 label "H" ]
edge [ source 2 target 5 label "-" ] edge [ source 5 target 1 label "-" ]
edge [ source 5 target 6 label "-" ] edge [ source 1 target 2 label "-" ]
edge [ source 5 target 7 label "-" ] edge [ source 1 target 3 label "-" ]
edge [ source 5 target 8 label "-" ] edge [ source 1 target 4 label "-" ]
] ]
context [ context [
node [ id 2 label "N" ] node [ id 5 label "N" ]
node [ id 3 label "C"] node [ id 6 label "C"]
node [ id 4 label "C"] node [ id 7 label "C"]
edge [ source 3 target 2 label "-" ] node [ id 8 label "O"]
edge [ source 4 target 2 label "-" ] 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 [ right [
node [ id 1 label "H" ] node [ id 10 label "H" ]
edge [ source 1 target 2 label "-" ] 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 = FlowPrinter()
flowPrinter.printUnfiltered = False flowPrinter.printUnfiltered = False

BIN
mod/summary_explicitME.pdf
View File

Binary file not shown.