diff --git "a/example-data/wong24-sau-tox-1000.csv" "b/example-data/wong24-sau-tox-1000.csv" --- "a/example-data/wong24-sau-tox-1000.csv" +++ "b/example-data/wong24-sau-tox-1000.csv" @@ -1,11 +1,1001 @@ Compound_ID,SMILES,Sau_Mean_10uM,HepG2_Mean_10uM,HSkMC_Mean_10uM,IMR90_Mean_10uM,id,smiles,inchikey,pubchem_id,mwt,clogp,tpsa -BRD-K12478196,C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1cccc2ccccc12,1.129029378,1.083020117,1.034400236,1.162600485,10130379,C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2C1=O,ALXHCWJUSKDKMF-UUIBUHDGSA-N,44498649.0,694.37303532,6.980400000000008,120.44000000000004 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