update hindsight data from remote

asapdiscovery · Apr 14, 2024 · 6f56f11 · 6f56f11
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Showing 68 changed files with 26 additions and 26 deletions.
diff --git a/plots/detail/docking/cross_moleculeset/2024-04-14_all_vs_cdd.png b/plots/detail/docking/cross_moleculeset/2024-04-14_all_vs_cdd.png
diff --git a/plots/detail/docking/per_moleculeset/2023-03-20_azepanes_2_all_vs_cdd.png b/plots/detail/docking/per_moleculeset/2023-03-20_azepanes_2_all_vs_cdd.png
diff --git a/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_all_vs_cdd.png b/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_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/2023-05-11_s3_211_all_vs_cdd.png b/plots/detail/docking/per_moleculeset/2023-05-11_s3_211_all_vs_cdd.png
diff --git a/...etail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_all_vs_cdd.png b/...etail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_all_vs_cdd.png
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,2.343075181052499,2.7983328882783156,0.08284298456763413,0.4928053803045812,0.41403933560541256
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diff --git a/...ng/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_all_vs_cdd.png b/...ng/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_all_vs_cdd.png
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
 value,1.8088988941269328,2.1299753066764984,-0.293257150304484,-0.09090909090909091,-0.1272727272727273
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diff --git a/...ing/per_moleculeset/2023-07-25_mac1_Szybki_conformer_analysis_v2_all_vs_cdd.png b/...ing/per_moleculeset/2023-07-25_mac1_Szybki_conformer_analysis_v2_all_vs_cdd.png
diff --git a/...ng/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_all_vs_cdd.png b/...ng/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_all_vs_cdd.png
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,0.8255023176944225,1.1045475654378525,0.2554112988477144,0.30754829033049175,0.2635231383473649
-95CI_LOW,0.4528226724061044,0.7529969676711474,,,
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diff --git a/.../docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_all_vs_cdd.png b/.../docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_all_vs_cdd.png
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,-0.01539423863631205,0.00027475987349947036,0.004972665792744201
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diff --git a/.../per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_all_vs_cdd.png b/.../per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_all_vs_cdd.png
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,2.0380386512077595,2.4095167795268773,0.06077999635062295,0.1388265087591749,0.0958793382837369
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diff --git a/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_all_vs_cdd.png b/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_all_vs_cdd.png
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,1.6973917529512075,1.9296800113851365,0.16888118803982463,0.15753315631039488,0.11161160477667921
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diff --git a/.../detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_all_vs_cdd.png b/.../detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_all_vs_cdd.png
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,1.7297681946694654,2.1212750354334675,0.07347891266532684,0.14508460073145932,0.09788465624854022
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diff --git a/.../detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_all_vs_cdd.png b/.../detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_all_vs_cdd.png
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
 value,1.3094271566781501,1.5540770952011675,-0.09715465609913844,0.07878787878787878,0.022222222222222223
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diff --git a/plots/detail/docking/per_moleculeset/p4_leads_all_vs_cdd.png b/plots/detail/docking/per_moleculeset/p4_leads_all_vs_cdd.png
diff --git a/plots/detail/docking/per_moleculeset/test_big_scale_hmo_all_vs_cdd.png b/plots/detail/docking/per_moleculeset/test_big_scale_hmo_all_vs_cdd.png
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,1.2943042985931752,1.6970869238748827,0.2677161048154186,0.38918334651666897,0.2776526650767561
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diff --git a/plots/detail/fecs/all_fecs_all_msets/2024-04-14_MERS-CoV-Mpro.png b/plots/detail/fecs/all_fecs_all_msets/2024-04-14_MERS-CoV-Mpro.png
diff --git a/plots/detail/fecs/all_fecs_all_msets/2024-04-14_SARS-CoV-2-Mpro.png b/plots/detail/fecs/all_fecs_all_msets/2024-04-14_SARS-CoV-2-Mpro.png
diff --git a/plots/detail/fecs/all_fecs_all_targets_all_msets/2024-04-14.png b/plots/detail/fecs/all_fecs_all_targets_all_msets/2024-04-14.png
diff --git a/.../fecs/all_fecs_per_target_per_mset/2023-05-11_high_prio_FEP_SARS-CoV-2-Mpro.png b/.../fecs/all_fecs_per_target_per_mset/2023-05-11_high_prio_FEP_SARS-CoV-2-Mpro.png
diff --git a/...etail/fecs/all_fecs_per_target_per_mset/2023-05-13_p1p_amines_MERS-CoV-Mpro.png b/...etail/fecs/all_fecs_per_target_per_mset/2023-05-13_p1p_amines_MERS-CoV-Mpro.png
diff --git a/...tail/fecs/all_fecs_per_target_per_mset/2023-05-13_p1p_bases_SARS-CoV-2-Mpro.png b/...tail/fecs/all_fecs_per_target_per_mset/2023-05-13_p1p_bases_SARS-CoV-2-Mpro.png
diff --git a/...ail/fecs/all_fecs_per_target_per_mset/2023-05-17_glycinamides_MERS-CoV-Mpro.png b/...ail/fecs/all_fecs_per_target_per_mset/2023-05-17_glycinamides_MERS-CoV-Mpro.png
diff --git a/...l/fecs/all_fecs_per_target_per_mset/2023-05-17_glycinamides_SARS-CoV-2-Mpro.png b/...l/fecs/all_fecs_per_target_per_mset/2023-05-17_glycinamides_SARS-CoV-2-Mpro.png
diff --git a/...il/fecs/all_fecs_per_target_per_mset/2023-05-30_p1p_flipped_SARS-CoV-2-Mpro.png b/...il/fecs/all_fecs_per_target_per_mset/2023-05-30_p1p_flipped_SARS-CoV-2-Mpro.png
diff --git a/...detail/fecs/all_fecs_per_target_per_mset/2023-06-08_nc_ethers_MERS-CoV-Mpro.png b/...detail/fecs/all_fecs_per_target_per_mset/2023-06-08_nc_ethers_MERS-CoV-Mpro.png
diff --git a/...il/fecs/all_fecs_per_target_per_mset/2023-06-09_p1p_flipped_SARS-CoV-2-Mpro.png b/...il/fecs/all_fecs_per_target_per_mset/2023-06-09_p1p_flipped_SARS-CoV-2-Mpro.png
diff --git a/...etail/fecs/all_fecs_per_target_per_mset/2023-06-09_sulfamides_MERS-CoV-Mpro.png b/...etail/fecs/all_fecs_per_target_per_mset/2023-06-09_sulfamides_MERS-CoV-Mpro.png
diff --git a/...ll_fecs_per_target_per_mset/2024-02-13_MERS_MPRO_in_synthesis_MERS-CoV-Mpro.png b/...ll_fecs_per_target_per_mset/2024-02-13_MERS_MPRO_in_synthesis_MERS-CoV-Mpro.png
diff --git a/...per_mset/CoreDesign_piperidine_amide_linker_R1_substituents_SARS-CoV-2-Mpro.png b/...per_mset/CoreDesign_piperidine_amide_linker_R1_substituents_SARS-CoV-2-Mpro.png
diff --git a/...er_target_per_mset/MAT-POS-6c284e65-1_extended_acceptor_FEP_SARS-CoV-2-Mpro.png b/...er_target_per_mset/MAT-POS-6c284e65-1_extended_acceptor_FEP_SARS-CoV-2-Mpro.png
diff --git a/plots/detail/ml-gat/cross_moleculeset/2024-04-14_all_vs_cdd.png b/plots/detail/ml-gat/cross_moleculeset/2024-04-14_all_vs_cdd.png
diff --git a/...s/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_all_vs_cdd.png b/...s/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_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,1.1628687551220873,1.4468298143095748,0.1958273781114682,0.25296503806367193,0.16794763888618314
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diff --git a/plots/detail/ml-schnet/cross_moleculeset/2024-04-14_all_vs_cdd.png b/plots/detail/ml-schnet/cross_moleculeset/2024-04-14_all_vs_cdd.png
diff --git a/...et/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_all_vs_cdd.png b/...et/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_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,2.545211066842079,2.68904183306923,0.461499953590371,0.4147058823529412,0.31666666666666665
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diff --git a/...net/per_moleculeset/2023-07-25_mac1_Szybki_conformer_analysis_v2_all_vs_cdd.png b/...net/per_moleculeset/2023-07-25_mac1_Szybki_conformer_analysis_v2_all_vs_cdd.png
diff --git a/...etail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_all_vs_cdd.png b/...etail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_all_vs_cdd.png
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,1.311029517430639,1.6381875203526572,0.45687959236700015,0.455351599692279,0.3109636320480529
-95CI_LOW,1.2353062249069982,1.5595232643237693,0.3990041150664586,0.3946561752556992,0.267472406135914
-95CI_HIGH,1.3865939427129252,1.7185839448080236,0.5206102915403261,0.5188060638281342,0.3559772439469615
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diff --git a/plots/detail/stat_progressions/2024-04-14_docking_kendalltau.png b/plots/detail/stat_progressions/2024-04-14_docking_kendalltau.png
diff --git a/plots/detail/stat_progressions/2024-04-14_docking_mae.png b/plots/detail/stat_progressions/2024-04-14_docking_mae.png
diff --git a/plots/detail/stat_progressions/2024-04-14_docking_pearsonr.png b/plots/detail/stat_progressions/2024-04-14_docking_pearsonr.png
diff --git a/plots/detail/stat_progressions/2024-04-14_docking_rmse.png b/plots/detail/stat_progressions/2024-04-14_docking_rmse.png
diff --git a/plots/detail/stat_progressions/2024-04-14_docking_spearmanrho.png b/plots/detail/stat_progressions/2024-04-14_docking_spearmanrho.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-gat_kendalltau.png b/plots/detail/stat_progressions/2024-04-14_ml-gat_kendalltau.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-gat_mae.png b/plots/detail/stat_progressions/2024-04-14_ml-gat_mae.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-gat_pearsonr.png b/plots/detail/stat_progressions/2024-04-14_ml-gat_pearsonr.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-gat_rmse.png b/plots/detail/stat_progressions/2024-04-14_ml-gat_rmse.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-gat_spearmanrho.png b/plots/detail/stat_progressions/2024-04-14_ml-gat_spearmanrho.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-schnet_kendalltau.png b/plots/detail/stat_progressions/2024-04-14_ml-schnet_kendalltau.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-schnet_mae.png b/plots/detail/stat_progressions/2024-04-14_ml-schnet_mae.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-schnet_pearsonr.png b/plots/detail/stat_progressions/2024-04-14_ml-schnet_pearsonr.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-schnet_rmse.png b/plots/detail/stat_progressions/2024-04-14_ml-schnet_rmse.png
diff --git a/plots/detail/stat_progressions/2024-04-14_ml-schnet_spearmanrho.png b/plots/detail/stat_progressions/2024-04-14_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