Merge pull request #12 from MolecularAI/docs_fix

Docs fix

tests/data/DRD2/subset-100/preds.csv

@@ -0,0 +1,101 @@
+canonical,molwt
+Cn1cccc1CC(=O)NN=Cc1ccco1,340.4831933423792
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+C=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1,342.19635860509743
+O=C(NCc1cccs1)c1ccc(Br)o1,343.8004009434187
+O=C(NCCCN1CCCCC1)c1ccc2c(c1)ncn2C1CCCC1,353.18465648137567
+NC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccccc1,337.5612130393905
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+Cc1ccc(NC(=O)C(C)N2CCc3ccccc3C2)cc1,345.5588396542683
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+COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,347.35127811097277
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+COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CC1,352.2126074173859
+Fc1cccc(Cl)c1C=NNc1ccccn1,341.7991626320775
+COc1ccccc1C(=O)N(Cc1sccc1C)C1C=S(O)(O)=CC1,347.64457422442104
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+O=C(CSc1cccs1)Nc1ccc2ccccc2c1,342.1930142881129
+O=[N+]([O-])c1ccc(CSc2nnc(-c3cnccn3)o2)cc1,343.0004918465397
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+C=CCNCCCCOc1ccccc1,347.28420097994314
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+COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccccc1,342.3871548056188
+Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3ncccn3)CC2)cc1C,348.7859171834366
+CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])nnc2n1,343.7639184796862
+CCc1ccc(-n2cnc3cc(C(=O)NCc4ccc(C)cc4)ccc32)cc1,342.116979685974
+Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1Cl,351.21381353937187
+CCC(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1,341.49804771940023
+O=S(=O)(N=C1CCCN1)c1cccs1,353.3876329468446

tests/data/DRD2/subset-100/save/fold_0/test_scores.json

@@ -0,0 +1,5 @@
+{
+    "rmse": [
+        NaN
+    ]
+}

tests/data/DRD2/subset-100/save/quiet.log

@@ -0,0 +1,24 @@
+Fold 0
+Model 0 best validation rmse = 58.604257 on epoch 0
+Model 0 test rmse = 59.531005
+Ensemble test rmse = 59.531005
+1-fold cross validation
+	Seed 0 ==> test rmse = 59.531005
+Overall test rmse = 59.531005 +/- 0.000000
+Elapsed time = 0:00:07
+Fold 0
+Model 0 best validation rmse = 59.069447 on epoch 0
+Model 0 provided with no test set, no metric evaluation will be performed.
+Ensemble test rmse = nan
+1-fold cross validation
+	Seed 0 ==> test rmse = nan
+Overall test rmse = nan +/- nan
+Elapsed time = 0:00:06
+Fold 0
+Model 0 best validation rmse = 59.069446 on epoch 0
+Model 0 provided with no test set, no metric evaluation will be performed.
+Ensemble test rmse = nan
+1-fold cross validation
+	Seed 0 ==> test rmse = nan
+Overall test rmse = nan +/- nan
+Elapsed time = 0:00:18

tests/data/DRD2/subset-100/save/test_scores.csv

@@ -0,0 +1,2 @@
+Task,Mean rmse,Standard deviation rmse,Fold 0 rmse
+molwt,nan,nan,nan