Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Upload docking_fa7/positive.csv
Browse files- docking_fa7/positive.csv +6 -0
docking_fa7/positive.csv
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smiles,score
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C[C@@H]1CC(=O)[C@]2(C)[C@@H]1CC=C1[C@@H]2CS[C@H]2CCCC[C@]12C,1.0
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ON=C1C[C@@H]2CC3(C[C@H](C1)c1ccccc12)OCCO3,1.0
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C[C@]12NC(=O)CN1CCc1ccccc12,0.7999999999999999
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Fc1ccc2c(c1)=C1N=NC([S-])=[NH+][C@H]1[NH+]=2,0.7928571428571428
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CC1=C[C@H](NC(=O)CS[C@H]2Nc3nccnc3C(=O)N2CCC2=c3ccccc3=[NH+]C2)N=N1,0.7642857142857142
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