Mercurial > repos > tduigou > retropath2
view test-data/results_retropath2.csv @ 2:8a04f97b785d draft
"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
| author | tduigou |
|---|---|
| date | Mon, 07 Feb 2022 15:20:35 +0000 |
| parents | d3f66245c4a6 |
| children | 8e56fc458ca5 |
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"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" "[target]","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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