diff --git "a/deployment/deployment_1/train.csv" "b/deployment/deployment_1/train.csv" new file mode 100644--- /dev/null +++ "b/deployment/deployment_1/train.csv" @@ -0,0 +1,2114 @@ +SMILES,y +CN(c1ncc(Br)cn1)C1CCS(=O)CC1,-0.025675361 +CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,-0.128153075 +CC(C)(C)c1csc(NC(=O)C2CC2)n1,-0.197768495 +COc1ccccc1N1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1,0.332004956 +c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1,-0.011510521 +Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c(-c2cccnc2)n1,1.461941301 +Cc1ccc(-c2cnn3c(O)cc(Cn4cccn4)nc23)cc1,0.390072938 +O=C(c1ccccn1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,-0.101806269 +Cc1ccccc1OC1CCN(C(=O)Nc2ccc3c(c2)ncn3C)CC1,0.939513518 +CC(C)C(=O)Nc1ncc(-c2ccccc2)s1,-0.406081472 +O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(F)c(F)cc21,-0.062662321 +CCc1cc(=O)[nH]c(SCCN2CCCCC2)n1,0.535559174 +O=C(Nc1nc2ccccc2[nH]1)c1ccncc1,0.094937755 +C[C@]1(O)CN(C(=O)Cn2cnc3ccccc3c2=O)CC[C@@H]1Oc1ccccc1,1.066648955 +Cc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C,1.375001571 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