diff --git "a/promiscuity_pxf_predictions_enamine_stock.csv" "b/promiscuity_pxf_predictions_enamine_stock.csv" new file mode 100644--- /dev/null +++ "b/promiscuity_pxf_predictions_enamine_stock.csv" @@ -0,0 +1,5681 @@ +catalog_id,smiles,promiscuity_pxf0,promiscuity_pxf1,promiscuity_pxf2 +Z1898593365,C#CCCC1(CCO)N=N1,0.056499485,0.009322969,0.028802041 +Z2681245905,C#CCCC1(CCN)N=N1,0.017905626,0.0034757126,0.018608186 +Z1889707950,C#CCCC1(CCC(=O)O)N=N1,0.18033351,0.019677509,0.02552212 +Z2866902736,C#CCCC1(CCC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)N=N1,0.03714507,0.010431409,0.01094907 +Z2866902740,C#CCCC1(CCC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)N=N1,0.58630335,0.19508995,0.08218249 +Z2866902747,C#CCCC1(CCC(=O)N2CCc3cc(OC)c(OC)cc3CC2)N=N1,0.32968673,0.01925812,0.03002988 +Z2866902757,C#CCCC1(CCC(=O)N2CCCC(N3CCOCC3)C2)N=N1,0.0051017883,0.0016567205,0.0017092013 +Z2866902766,C#CCCC1(CCC(=O)N2CCN(c3ccccc3OCC)CC2)N=N1,0.8373085,0.1014377,0.046987858 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