diff --git "a/smi-ted/finetune/moleculenet/ldtoxdb/valid.csv" "b/smi-ted/finetune/moleculenet/ldtoxdb/valid.csv" new file mode 100644--- /dev/null +++ "b/smi-ted/finetune/moleculenet/ldtoxdb/valid.csv" @@ -0,0 +1,2667 @@ +,BCUTi-1h,BCUTd-1h,TopoPSA(NO),BCUTs-1l,VR3_D,SMR_VSA1,BCUTv-1h,SlogP_VSA2,BCUTd-1l,BCUTc-1h,SMR_VSA5,SdsssP,IC0,BCUTm-1l,Mv,BCUTi-1l,EState_VSA1,BCUTc-1l,TopoPSA,PEOE_VSA8,BCUTdv-1h,Xch-7d,MID_h,MDEC-23,MDEC-33,Xch-6dv,BCUTm-1h,BCUTv-1l,AMID_N,smiles,Class,ld50,ld50_mg/kg 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