diff --git "a/hiv/test.csv" "b/hiv/test.csv" new file mode 100644--- /dev/null +++ "b/hiv/test.csv" @@ -0,0 +1,4114 @@ +smiles,activity,HIV_active +CCC1=[O+][Cu-3]2([O+]=C(CC)C1)[O+]=C(CC)CC(CC)=[O+]2,CI,0 +S=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1,CI,0 +CC(C)(O)O.CC1(O)C(O)C(O)C1(O)CO,CI,0 +CCCC(O)CNCc1ccc(N(C)C)cc1,CI,0 +Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,CI,0 +C=C(C)c1ccc2c(c1)C(=O)CC1C(C)(C#N)CCCC21C,CI,0 +O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,CI,0 +O=c1ssc(=Nc2ccccc2)n1-c1ccccc1,CI,0 +CCCN=c1ssc(=O)n1CCC,CI,0 +O=c1ssc(=Nc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,CI,0 +CCCCCCCN=c1ssc(=O)n1CCCCCCC,CI,0 +NS(=O)(=O)c1cc(O)nc(O)n1,CI,0 +CS(=O)(=O)c1cc(O)nc(O)n1,CI,0 +CCOC(=O)Nc1ccc(C(=O)C=Cc2ccc(N(CC)CC)cc2)cc1,CI,0 +CCC(CS(=O)(=O)O)[N+](=O)[O-],CI,0 +CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,CI,0 +CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,CI,0 +CN(C)c1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1,CI,0 +c1cnc2c(c1)ccc1cccnc12,CI,0 +O=C(NN=Cc1ccc(Cl)cc1Cl)c1ccccc1SSc1ccccc1C(=O)NN=Cc1ccc(Cl)cc1Cl,CM,1 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