Mercurial > repos > iuc > rp2paths
diff test-data/retropath2_pathways.csv @ 0:1e7007e80a4b draft
planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/rp2paths commit c7d83bf1145bcd43d933d91d5a39af58b8f1834c
| author | iuc |
|---|---|
| date | Mon, 17 Oct 2022 21:20:40 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/retropath2_pathways.csv Mon Oct 17 21:20:40 2022 +0000 @@ -0,0 +1,71 @@ +"Initial source","Transformation ID","Reaction SMILES","Substrate SMILES","Substrate InChI","Product SMILES","Product InChI","In Sink","Sink name","Diameter","Rule ID","EC number","Score","Starting Source SMILES","Iteration" +"[cis,cis-muconate]","TRS_0_0_0","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]>>O=O.[H]Oc1c([H])c([H])c([H])c([H])c1O[H]","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)","O=O","InChI=1S/O2/c1-2","1","[MNXM4]","16","[RR-02-a0cc0be463ff412f-16-F]","[1.13.11.1]","0.9542425094393248","[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]","0" 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