diff --git "a/benchmarks/open_generation/MolEdit/SubComponent/test_raw.csv" "b/benchmarks/open_generation/MolEdit/SubComponent/test_raw.csv" new file mode 100644--- /dev/null +++ "b/benchmarks/open_generation/MolEdit/SubComponent/test_raw.csv" @@ -0,0 +1,24001 @@ +index,smiles,selfies,logP,qed,SAS +208406,"O=C(NCc1cc(=O)[nH]c2ccccc12)c1cc(F)ccc1[N+](=O)[O-] +",[O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1],2.5054,0.560949311056,2.12866706035247 +146239,"COc1ccc(F)c(NC2=[NH+]CCCCC2)c1 +",[C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][O][N][C][=NH1+1][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C],1.2993,0.822158724977,3.291027021401 +7167,"C[C@H](Cn1cncn1)NC(=O)c1ccc2[nH]c(=S)oc2c1 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