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Predictions for Test Set for Competition Round 2 provided by AUROMIND. #5

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merged 2 commits into from
Sep 11, 2019
Merged

Predictions for Test Set for Competition Round 2 provided by AUROMIND. #5

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78da11d
Predictions provided by AUROMIND.
Sep 10, 2019
95bfefa
Set CSV file header.
Sep 10, 2019
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35 changes: 35 additions & 0 deletions Submitted Models/auromind.csv
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Original file line number Diff line number Diff line change
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SMILES,Potency
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCCC4567[BH]89%10[BH]%11%124[BH]8%13%14[BH]%11%15%16[CH]%13%17%18[BH]%149%19[BH]%105%20[BH]%21%226[BH]%17%15([BH]%22%12%167)[BH]%18%19%20%21)N32,>2.5
FC(F)C1(C2)CC2(COC3=CN=CC4=NN=C(C5=CC=C(OC(F)F)C=C5)N43)C1,>2.5
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=C(F)C=CC=C4)N32,0.434
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=C(F)C=C(F)C=C4F)N32,0.267
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=C(F)C=C(F)C(F)=C4)N32,0.302
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=CC(C(F)(F)F)=CC=C4)N32,0.234
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=C(OC)C=CC=C4)N32,0.571
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=CC(OC)=CC=C4)N32,0.474
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(CO)C4=CC=C(OC)C=C4)N32,>2.5
FC(F)OC(C=C1)=CC=C1C2=NN=C3C(OCC(CO)C4=CC=CC=C4)=NC=CN32,>2.5
FC(F)OC(C=C1)=CC=C1C2=NN=C3C(OCC(CO)C4=CC(F)=C(F)C=C4F)=NC=CN32,>2.5
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(C(O)=O)C4=C(F)C=C(F)C=C4F)N32,>2.5
FC(F)OC(C=C1)=CC=C1C2=NN=C3C=NC=C(OCC(C(O)=O)C4=CC=C(OC)C=C4)N32,0.472
OCC(C1=CC=CC=C1)(O)COC2=CN=CC(N23)=NN=C3C4=CC=C(OC(F)F)C=C4,>2.5
CC1=CC=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C=C1,0.97
COC1=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C=CC=C1,>2.5
C1(CCOC2=CN=CC(N23)=NN=C3C4=CC5=C(OCC5)C=C4)=CC=CC=C1,>2.5
C1(CCOC2=NC=CN3C2=NN=C3C4=CC5=C(OCC5)C=C4)=CC=CC=C1,0.82
CCOC1=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C=CC=C1,0.397
CCOC1=C(C2=NN=C3C(OCCC4=CC=CC=C4)=NC=CN32)C=CC=C1,0.572
COC1=C(OC)C=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C=C1OC,1.033
COC1=C(OC)C=C(C2=NN=C3C(OCCC4=CC=CC=C4)=NC=CN32)C=C1OC,0.923
FC(OC1=CC=C(C2=NN=C3C=NC=C(N32)OCC4(C5=CC=CC=C5)COC(C)(OC4)C)C=C1)F,0.491
FC1=C(C=C(C=C1)CCOC2=CN=CC3=NN=C(C4=C5C(OCO5)=CC=C4)N32)F,0.603
C1(CCOC2=CN=CC3=NN=C(C4=C5C(OCO5)=CC=C4)N32)=CC=CC=C1,0.941
COC1=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C(OC)=CC=C1,0.548
COC1=C(C2=NN=C3C(O)=NC=CN32)C(OC)=CC=C1,0.438
COC1=C(C2=NN=C3C=NC=C(OCCC4=CC=CC=C4)N32)C(OC)=CC(OC)=C1,0.982
O=[N+](C1=C(C2=NN=C3C=NC=C(N32)OCCC4=CC=CC=C4)C=CC=C1)[O-],1.124
CC(C)(C)C(C=C1)=CC=C1C2=NN=C(N32)C=NC=C3OCCC4=CC=CC=C4,>2.5
CC(C)(C)C1=CC(C2=NN=C(N32)C=NC=C3OCCC4=CC=CC=C4)=CC(C(C)(C)C)=C1,>2.5
C12=NN=C(C3=C4C=CC=CC4=CC5=C3C=CC=C5)N1C=CN=C2OCCC6=CC=CC=C6,>2.5
C12=NN=C(C3=C4C=CC=CC4=CC5=C3C=CC=C5)N1C(OCCC6=CC=CC=C6)=CN=C2,>2.5
COC1=C(C2=NN=C3C(O)=NC=CN32)C(OC)=CC(OC)=C1,1.24