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

Rules with explicit Reaction path of the paper caffeineSynthesis

Browse Source
This commit is contained in:
kilian 2026-05-07 12:07:41 +02:00
parent c1a646a6a1
commit 8103dfda9a
2 changed files with 22 additions and 18 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
mod/n-methylationXanthosine_explicitME.py
View File

@ -272,25 +272,30 @@ n7methylation = Rule.fromGMLString(
left [ left [
node [ id 1 label "N" ] node [ id 1 label "N" ]
] ]
context [ context [
node [ id 2 label "C"] node [ id 2 label "C"]
node [ id 3 label "N"] node [ id 3 label "N"]
node [ id 4 label "H"] node [ id 4 label "H"]
node [ id 5 label "C"]
node [ id 6 label "C"]
node [ id 7 label "O"]
edge [ source 2 target 1 label "=" ] edge [ source 2 target 1 label "=" ]
edge [ source 3 target 2 label "-" ] edge [ source 3 target 2 label "-" ]
edge [ source 2 target 4 label "-" ] edge [ source 2 target 4 label "-" ]
edge [ source 1 target 5 label "-" ]
edge [ source 5 target 6 label "-" ]
edge [ source 6 target 7 label "=" ]
] ]
right [ right [
node [ id 1 label "N" '+'] node [ id 1 label "N+"]
node [ id 5 label "C" ] node [ id 8 label "C" ]
node [ id 6 label "H" ] node [ id 9 label "H" ]
node [ id 7 label "H" ] node [ id 10 label "H" ]
node [ id 8 label "H" ] node [ id 11 label "H" ]
edge [ source 1 target 5 label "-" ] edge [ source 1 target 8 label "-" ]
edge [ source 5 target 6 label "-" ] edge [ source 8 target 9 label "-" ]
edge [ source 5 target 7 label "-" ] edge [ source 8 target 10 label "-" ]
edge [ source 5 target 8 label "-" ] edge [ source 8 target 11 label "-" ]
] ]
]""" ]"""
) )
@ -298,6 +303,7 @@ n7methylation = Rule.fromGMLString(
deribolose = Rule.fromGMLString( deribolose = Rule.fromGMLString(
"""rule [ """rule [
left [ left [
node [ id 5 label "N+" ]
node [ id 8 label "C" ] node [ id 8 label "C" ]
node [ id 9 label "H" ] node [ id 9 label "H" ]
node [ id 10 label "C" ] node [ id 10 label "C" ]
@ -316,8 +322,8 @@ deribolose = Rule.fromGMLString(
node [ id 23 label "H" ] node [ id 23 label "H" ]
node [ id 24 label "O" ] node [ id 24 label "O" ]
node [ id 25 label "H" ] node [ id 25 label "H" ]
edge [ source 7 target 8 label "-" ] edge [ source 7 target 8 label "-" ]
edge [ source 9 target 8 label "-" ] edge [ source 9 target 8 label "-" ]
edge [ source 19 target 8 label "-" ] edge [ source 19 target 8 label "-" ]
edge [ source 10 target 8 label "-" ] edge [ source 10 target 8 label "-" ]
edge [ source 11 target 10 label "-" ] edge [ source 11 target 10 label "-" ]
@ -343,7 +349,6 @@ deribolose = Rule.fromGMLString(
node [ id 2 label "H" ] node [ id 2 label "H" ]
node [ id 3 label "H" ] node [ id 3 label "H" ]
node [ id 4 label "C" ] node [ id 4 label "C" ]
node [ id 5 label "N" ]
node [ id 6 label "C" ] node [ id 6 label "C" ]
node [ id 7 label "N" ] node [ id 7 label "N" ]
edge [ source 1 target 4 label "-" ] edge [ source 1 target 4 label "-" ]
@ -352,10 +357,9 @@ deribolose = Rule.fromGMLString(
edge [ source 4 target 5 label "-" ] edge [ source 4 target 5 label "-" ]
] ]
right [ right [
node [ id 5 label "N" ]
edge [ source 5 target 6 label "-" ] edge [ source 5 target 6 label "-" ]
edge [ source 6 target 7 label "=" ] edge [ source 6 target 7 label "=" ]
node [ id 26 label "H" ]
edge [ source 26 target 7 label "-" ]
] ]
]""" ]"""
) )
@ -411,7 +415,7 @@ n3demethylation = Rule.fromGMLString(
node [ id 10 label "H" ] node [ id 10 label "H" ]
edge [ source 6 target 5 label "-" ] edge [ source 6 target 5 label "-" ]
edge [ source 7 target 5 label "-" ] edge [ source 7 target 5 label "-" ]
edge [ source 6 target 8 label "=" ] edge [ source 7 target 8 label "=" ]
edge [ source 7 target 9 label "-" ] edge [ source 7 target 9 label "-" ]
edge [ source 9 target 10 label "-" ] edge [ source 9 target 10 label "-" ]
] ]

BIN
mod/summaryXanthosine_explicitME.pdf Normal file
View File

Binary file not shown.