diff --git "a/benchmarks/open_generation/MolOpt/LogP/test_raw.csv" "b/benchmarks/open_generation/MolOpt/LogP/test_raw.csv" new file mode 100644--- /dev/null +++ "b/benchmarks/open_generation/MolOpt/LogP/test_raw.csv" @@ -0,0 +1,10001 @@ +index,smiles,selfies,logP,qed,SAS +173028,"Cc1ccnc(N2CCC(c3nc(C(F)(F)F)c[nH]3)CC2)c1[N+](=O)[O-] +",[C][C][=C][C][=N][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1],3.42412,0.659339308517,3.04153819269838 +114084,"CN(CC(=O)N1CCc2ccccc21)Cc1ccc(Cl)nc1 +",[C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1],2.7561,0.809618206172,2.1604794011428 +174437,"C[C@H]1CC(=O)N(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1=O 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