diff --git "a/benchmarks/open_generation/MolEdit/DelComponent/test_raw.csv" "b/benchmarks/open_generation/MolEdit/DelComponent/test_raw.csv" new file mode 100644--- /dev/null +++ "b/benchmarks/open_generation/MolEdit/DelComponent/test_raw.csv" @@ -0,0 +1,16001 @@ +index,smiles,selfies,logP,qed,SAS +26974,"O=C(Cc1ccc(Cl)cc1)NC[C@](O)(c1ccccc1)C(F)(F)F +",[O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],3.4488,0.842563228119,2.60047014064364 +75570,"O=C(C[NH+]1C[C@H]2CC=CC[C@H]2C1)NOCc1ccccc1 +",[O][=C][Branch1][#C][C][NH1+1][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.7153,0.629470534048,4.48877656127833 +102138,"COC(=O)c1c(C)[nH]c(C(=O)NC2=NCCS2)c1C 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