trial static path & fix for notebook

.github/workflows/static.yml

@@ -37,7 +37,7 @@ jobs:
         uses: actions/upload-pages-artifact@v3
         with:
           # Upload entire repository
-          path: '.'
+          path: './docs/sphinx-builddir/html/'
       - name: Deploy to GitHub Pages
         id: deployment
         uses: actions/deploy-pages@v4

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

@@ -0,0 +1,101 @@
+canonical,molwt
+Cn1cccc1CC(=O)NN=Cc1ccco1,340.4831933423792
+O=C(Nc1ccccn1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,344.4971332434462
+CCC(C)N1CC(=O)N2Cc3[nH]c4ccccc4c3CC2C1=O,353.5868531318633
+CCOc1ccc(C=Cc2nc(C#N)c(N3CCC(C)CC3)o2)cc1,345.8843029445261
+CCN(CC)c1ccc(NC(=O)CSc2nnc(C)c(O)n2)cc1,343.4485306734831
+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
+COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccc(Cl)cc1,346.1684277061277
+COC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(OC)cc23)CC1,346.6329936809597
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+COc1ccccc1OCC(=O)NN=CC=Cc1ccc([N+](=O)[O-])o1,338.020655598377
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+CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S+]3[O-])C1,349.5855431313849
+O=C(NCc1ccco1)c1cccc(Nc2nc3ccc(Br)cc3[nH]2)c1,341.9949072551138
+Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1Cl,351.32502544665266
+Fc1ccc(Br)cc1C=NN1CCN(c2ccccc2)CC1,347.1285273991478
+Cc1n[nH]c(SCC(=O)N(C)c2ccccc2)c1[N+](=O)[O-],342.51470549991143
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+Cn1cc2ccc([N+](=O)[O-])cc2n1,339.3271169171136
+CCOc1ccc(NC(=O)CSC(N)=O)cc1,342.6587638983892
+Cc1sc(NC(=O)C(C)C)c(C(=O)Nc2ccccc2)c1C,341.2547340760001
+Cc1ccc(C)c(NC(=S)NNC(=O)c2ccco2)c1,338.1622811034671
+O=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCc2ccccc21,344.6044090160203
+CCc1c(C)sc(NC(=O)c2cc(-c3cc(OC)ccc3OC)on2)c1C#N,342.4543789796554
+COCCC1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1,350.83334644266324
+Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1,341.17268893904816
+COC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21,353.6532290743391
+CC(=Cc1ccccc1)C(=O)n1nnc2ccccc21,340.4814822964801
+O=S(=O)(c1ccc(-n2cnnn2)cc1)N1CCN(c2ccccc2F)CC1,349.29461914975116
+CCCCNC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O,353.13158246248713
+COC(=O)c1cccnc1SCc1ccccc1,343.59708664360323
+CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC,343.1737546875217
+CSc1nnc(C)c(CC=Nc2ccc(Cl)cc2)n1,344.3676296721935
+CCN(CCO)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC,343.3274960502918
+CC(=O)c1ccc(NC(=S)N2c3ccccc3CC2C)cc1,342.8565987195408
+Sc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCCC3,351.46471144232873
+Cc1cc(C)n(S(=O)(=O)c2ccc(F)cc2)n1,346.5147212788824
+Cc1cc(C)cc(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)c1,351.72134766825104
+CC(=O)N1CCN(CC(=O)Nc2cc(F)ccc2C)CC1,348.7623186036684
+S=C(c1ccc(-c2ccccc2Cl)o1)N1CCCCC1,349.84710225996133
+CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C=Cc3ccc4ccccc4n3)CC2)cc1,347.0920850380536
+O=S(=O)(Nc1cccc(-c2ccc3nncn3n2)c1)c1cccs1,344.3271126400059
+Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(NC(=O)c3ccccc3Cl)cc21,346.9107676429388
+Cn1ncc(Br)c1C(=O)NC1CCCCCCC1,353.0347941374335
+CC(CCc1ccccc1)NC(=O)c1ccc(F)cc1,343.05238222998383
+CC(NC(=O)c1ccc(N(C)C)cc1)c1ccc(F)cc1,340.7254278602407
+Cc1ccccc1NC(=O)c1nc2nccc(C)n2n1,341.52426026204404
+COc1ccc2c(c1)c(N=NC(N)=S)c(O)n2CC(=O)c1ccccc1,342.13000696725084
+CC1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CC1,355.31708996616516
+Oc1c(Br)cc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)c(O)c1Br,340.8090916855005
+COc1ccc(NC(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1,345.89265158467276
+Cc1ccc(NC(=O)C(C)N2CCc3ccccc3C2)cc1,345.5588396542683
+O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCC1CCCCC1,354.83428032900406
+COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,347.35127811097277
+COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1,341.7380510722968
+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
+CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccncc1,344.1302111166175
+CCOC1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C=C(c2ccc(Br)cc2)C1CCCO,351.7407500537796
+CCCCN1C(=O)C(C(=O)Nc2ccccc2S(N)(=O)=O)C(=O)c2ccccc21,347.9313846475545
+Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1,344.22456897874633
+Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)cc1C,345.6088804554267
+CCCC(=O)Nc1cc(C(=O)NCc2ccccc2)ccc1S(=O)(=O)c1ccc(Cl)cc1,345.35314957694385
+O=C(COC(=O)COc1cccc(Br)c1)Nc1ccc(F)cc1F,343.0890311804266
+Cc1ccc(S(=O)(=O)NC2C(=O)Oc3ccccc3C2=NC2CCCCC2)c(C)c1,349.78745505409273
+Cc1ccccc1-n1nc(C)c2cc(C(=O)NCc3cccnc3)sc21,344.05792671877145
+CCCCCOCC1CC(CC(C)=NNC(N)=S)C(=O)O1,351.0637847087193
+COc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCc3ccccc32)cc1OC,343.9263754825046
+COC(=O)C(N)Cc1ccc(O)c(O)c1,341.2520848714121
+COc1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3s2)cc1OC,341.8076255039816
+O=C1CCSc2ccc(Cl)cc2N1Cc1ccccc1,349.6333236020232
+COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CCN(C(C)C)C2,346.5214196347031
+c1ccc(-c2cn(CC3CCC(C4CCC(Cn5cc(-c6ccccc6)nn5)O4)O3)nn2)cc1,349.5865979522942
+Cc1ccc(C)c(N2CCN(C(=O)CSCc3ccccc3Cl)CC2)c1,349.2296954088729
+COc1ccc(CNC(=O)CN2C(=O)NC3(CCCc4sccc43)C2=O)cc1OC,350.95068919267186
+COc1ccc(N(C(=O)c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1,343.1672045899394
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+Cc1cc(C(=O)CSc2nnc(-c3ccco3)o2)c(C)n1CC1COc2ccccc2O1,346.9942467530164
+CCOc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c(O)c2c1,345.80584638608264
+O=C(CSc1cccs1)Nc1ccc2ccccc2c1,342.1930142881129
+O=[N+]([O-])c1ccc(CSc2nnc(-c3cnccn3)o2)cc1,343.0004918465397
+CCOc1cc(NC(=S)NCC2CCCO2)c(OCC)cc1NC(=O)c1ccccc1F,344.63008807205216
+CN1c2ccccc2C(=O)C(C=Nc2ncccn2)S1(=O)=O,347.8548785356082
+C=CCNCCCCOc1ccccc1,347.28420097994314
+CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=S)N3CCC(O)CC3)cc2)cc1,346.05780883180057
+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