update hindsight data from remote

asapdiscovery · Sep 8, 2024 · f6e667e · f6e667e
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Showing 46 changed files with 41 additions and 37 deletions.
diff --git a/plots/detail/docking/cross_moleculeset/2024-09-08_all_vs_cdd.png b/plots/detail/docking/cross_moleculeset/2024-09-08_all_vs_cdd.png
diff --git a/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_statistics.csv b/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
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diff --git a/plots/detail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_statistics.csv b/plots/detail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,2.343075181052499,2.7983328882783156,0.0828429845676341,0.4928053803045812,0.41403933560541256
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diff --git a/...tail/docking/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv b/...tail/docking/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
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diff --git a/...tail/docking/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_statistics.csv b/...tail/docking/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,0.7389532905463034,1.0021420785292616,0.15893002367336706,0.23805860524047937,0.22417941532712196
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diff --git a/plots/detail/docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_statistics.csv b/plots/detail/docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.7697070040596308,2.125814828523575,-0.015394238636312035,0.00027475987349947036,0.004972665792744201
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diff --git a/...il/docking/per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_statistics.csv b/...il/docking/per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,2.0381752971704925,2.4095807789329475,0.06051308182283294,0.1388265087591749,0.0958793382837369
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diff --git a/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_statistics.csv b/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.6926272066913526,1.9273339546055859,0.17224857989880837,0.16371671106780797,0.1157268403375801
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diff --git a/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv b/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.7166861622292817,2.1128228198076084,0.07623970243236931,0.1463963681156945,0.09882627817919934
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diff --git a/...er_moleculeset/2024-05-08_amide_linker_enumerations_largedocking_all_vs_cdd.png b/...er_moleculeset/2024-05-08_amide_linker_enumerations_largedocking_all_vs_cdd.png
diff --git a/.../docking/per_moleculeset/2024-05-08_amide_linker_enumerations_largedocking_statistics.csv b/.../docking/per_moleculeset/2024-05-08_amide_linker_enumerations_largedocking_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
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diff --git a/...tail/docking/per_moleculeset/2024-06-21_ASAP-0028856_piperidine_follow_ups_statistics.csv b/...tail/docking/per_moleculeset/2024-06-21_ASAP-0028856_piperidine_follow_ups_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,2.480785919423024,2.5459749728730303,0.44631547054478765,0.400468746895314,0.28447054635322244
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diff --git a/...ng/per_moleculeset/2024-08-15_piperidines_FEP_follow_ups_docking_all_vs_cdd.png b/...ng/per_moleculeset/2024-08-15_piperidines_FEP_follow_ups_docking_all_vs_cdd.png
diff --git a/...tail/docking/per_moleculeset/2024-08-15_piperidines_FEP_follow_ups_docking_statistics.csv b/...tail/docking/per_moleculeset/2024-08-15_piperidines_FEP_follow_ups_docking_statistics.csv
@@ -0,0 +1,4 @@
+,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
+value,1.64887446107361,1.8925366602378848,0.6902459585372525,0.8095238095238096,0.5714285714285714
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diff --git a/plots/detail/docking/per_moleculeset/ASAP-DESIGN-1572_statistics.csv b/plots/detail/docking/per_moleculeset/ASAP-DESIGN-1572_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.9225538921742118,2.1019146661765418,-0.07697410879569618,-0.04242424242424241,-0.022222222222222223
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diff --git a/plots/detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_statistics.csv b/plots/detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
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diff --git a/plots/detail/docking/per_moleculeset/test_big_scale_hmo_statistics.csv b/plots/detail/docking/per_moleculeset/test_big_scale_hmo_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.2943042985931752,1.6970869238748827,0.26771610481541863,0.38918334651666897,0.2776526650767561
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diff --git a/plots/detail/fecs/all_fecs_all_msets/2024-09-08_MERS-CoV-Mpro.png b/plots/detail/fecs/all_fecs_all_msets/2024-09-08_MERS-CoV-Mpro.png
diff --git a/plots/detail/fecs/all_fecs_all_msets/2024-09-08_SARS-CoV-2-Mpro.png b/plots/detail/fecs/all_fecs_all_msets/2024-09-08_SARS-CoV-2-Mpro.png
diff --git a/plots/detail/fecs/all_fecs_all_targets_all_msets/2024-09-08.png b/plots/detail/fecs/all_fecs_all_targets_all_msets/2024-09-08.png
diff --git a/plots/detail/ml-gat/cross_moleculeset/2024-09-08_all_vs_cdd.png b/plots/detail/ml-gat/cross_moleculeset/2024-09-08_all_vs_cdd.png
diff --git a/plots/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv b/plots/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.1628006436669789,1.4467133536756278,0.1958224467038464,0.25296503806367193,0.16794763888618314
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diff --git a/plots/detail/ml-gat/per_moleculeset/ASAP-DESIGN-1572_statistics.csv b/plots/detail/ml-gat/per_moleculeset/ASAP-DESIGN-1572_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
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diff --git a/plots/detail/ml-schnet/cross_moleculeset/2024-09-08_all_vs_cdd.png b/plots/detail/ml-schnet/cross_moleculeset/2024-09-08_all_vs_cdd.png
diff --git a/...il/ml-schnet/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv b/...il/ml-schnet/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,2.545211066842079,2.68904183306923,0.4614999535903712,0.4147058823529412,0.31666666666666665
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diff --git a/plots/detail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv b/plots/detail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,1.3109614059755308,1.638044977001639,0.4569216958149924,0.455351599692279,0.3109636320480529
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diff --git a/plots/detail/ml-schnet/per_moleculeset/ASAP-DESIGN-1572_statistics.csv b/plots/detail/ml-schnet/per_moleculeset/ASAP-DESIGN-1572_statistics.csv
@@ -1,4 +1,4 @@
 ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU
 value,3.0051830229461194,3.3069140516598874,0.6353043774504981,0.7818181818181817,0.5111111111111111
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diff --git a/plots/detail/stat_progressions/2024-09-08_docking_kendalltau.png b/plots/detail/stat_progressions/2024-09-08_docking_kendalltau.png
diff --git a/plots/detail/stat_progressions/2024-09-08_docking_mae.png b/plots/detail/stat_progressions/2024-09-08_docking_mae.png
diff --git a/plots/detail/stat_progressions/2024-09-08_docking_pearsonr.png b/plots/detail/stat_progressions/2024-09-08_docking_pearsonr.png
diff --git a/plots/detail/stat_progressions/2024-09-08_docking_rmse.png b/plots/detail/stat_progressions/2024-09-08_docking_rmse.png
diff --git a/plots/detail/stat_progressions/2024-09-08_docking_spearmanrho.png b/plots/detail/stat_progressions/2024-09-08_docking_spearmanrho.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-gat_kendalltau.png b/plots/detail/stat_progressions/2024-09-08_ml-gat_kendalltau.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-gat_mae.png b/plots/detail/stat_progressions/2024-09-08_ml-gat_mae.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-gat_pearsonr.png b/plots/detail/stat_progressions/2024-09-08_ml-gat_pearsonr.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-gat_rmse.png b/plots/detail/stat_progressions/2024-09-08_ml-gat_rmse.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-gat_spearmanrho.png b/plots/detail/stat_progressions/2024-09-08_ml-gat_spearmanrho.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-schnet_kendalltau.png b/plots/detail/stat_progressions/2024-09-08_ml-schnet_kendalltau.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-schnet_mae.png b/plots/detail/stat_progressions/2024-09-08_ml-schnet_mae.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-schnet_pearsonr.png b/plots/detail/stat_progressions/2024-09-08_ml-schnet_pearsonr.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-schnet_rmse.png b/plots/detail/stat_progressions/2024-09-08_ml-schnet_rmse.png
diff --git a/plots/detail/stat_progressions/2024-09-08_ml-schnet_spearmanrho.png b/plots/detail/stat_progressions/2024-09-08_ml-schnet_spearmanrho.png
diff --git a/plots/frontpage/docking.png b/plots/frontpage/docking.png
diff --git a/plots/frontpage/fecs.png b/plots/frontpage/fecs.png
diff --git a/plots/frontpage/ml-gat.png b/plots/frontpage/ml-gat.png
diff --git a/plots/frontpage/ml-schnet.png b/plots/frontpage/ml-schnet.png