├── .gitignore ├── LICENSE ├── LICENSE_other ├── README.md ├── experimental_data ├── CD │ └── PhenothiazineCD-Binding-Summary-3-31-2022_BAedit.docx ├── README.md ├── WP6 │ ├── README.md │ ├── SAMPL9_Datasheet_20210727.cdx │ ├── SAMPL9_answersheet.csv │ ├── SAMPL9_answersheet.docx │ ├── WP6_pKa_report.pdf │ └── host_and_guest_smiles.csv ├── experimental_measurements.csv ├── experimental_measurements.json └── generate_tables.py ├── host_guest ├── Analysis │ ├── All_Accuracy │ │ ├── CD │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 10.pdf │ │ │ │ ├── 11.pdf │ │ │ │ ├── 12.pdf │ │ │ │ ├── 13.pdf │ │ │ │ ├── 14.pdf │ │ │ │ ├── 15.pdf │ │ │ │ ├── 16.pdf │ │ │ │ ├── 21.pdf │ │ │ │ ├── 22.pdf │ │ │ │ └── 23.pdf │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ │ ├── HbCD │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 10.pdf │ │ │ │ ├── 11.pdf │ │ │ │ ├── 12.pdf │ │ │ │ ├── 13.pdf │ │ │ │ ├── 14.pdf │ │ │ │ ├── 15.pdf │ │ │ │ ├── 16.pdf │ │ │ │ ├── 21.pdf │ │ │ │ ├── 22.pdf │ │ │ │ └── 23.pdf │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ │ ├── MoleculesStatistics │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ └── RMSE_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ ├── bootstrap_distributions.p │ │ │ └── molecules_error.pdf │ │ ├── PaperImages │ │ │ └── error_by_molecule.pdf │ │ ├── WP6 │ │ │ ├── EnthalpiesCorrelationPlots │ │ │ │ └── 3.pdf │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 1.pdf │ │ │ │ ├── 17.pdf │ │ │ │ ├── 18.pdf │ │ │ │ ├── 19.pdf │ │ │ │ ├── 2.pdf │ │ │ │ ├── 20.pdf │ │ │ │ ├── 3.pdf │ │ │ │ ├── 4.pdf │ │ │ │ ├── 5.pdf │ │ │ │ ├── 6.pdf │ │ │ │ ├── 7.pdf │ │ │ │ └── 8.pdf │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ │ ├── WP6_no_optional │ │ │ ├── EnthalpiesCorrelationPlots │ │ │ │ └── 3.pdf │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 1.pdf │ │ │ │ ├── 17.pdf │ │ │ │ ├── 18.pdf │ │ │ │ ├── 19.pdf │ │ │ │ ├── 2.pdf │ │ │ │ ├── 20.pdf │ │ │ │ ├── 3.pdf │ │ │ │ ├── 4.pdf │ │ │ │ ├── 5.pdf │ │ │ │ ├── 6.pdf │ │ │ │ ├── 7.pdf │ │ │ │ └── 8.pdf │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ │ └── bCD │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ ├── 10.pdf │ │ │ ├── 11.pdf │ │ │ ├── 12.pdf │ │ │ ├── 13.pdf │ │ │ ├── 14.pdf │ │ │ ├── 15.pdf │ │ │ ├── 16.pdf │ │ │ ├── 21.pdf │ │ │ ├── 22.pdf │ │ │ └── 23.pdf │ │ │ ├── StatisticsPlots │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ ├── statistics.csv │ │ │ ├── statistics.json │ │ │ └── statisticsLaTex │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ ├── Ranked_Accuracy │ │ ├── CD │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 10.pdf │ │ │ │ ├── 11.pdf │ │ │ │ ├── 14.pdf │ │ │ │ └── 16.pdf │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ │ ├── HbCD │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 10.pdf │ │ │ │ ├── 11.pdf │ │ │ │ ├── 14.pdf │ │ │ │ └── 16.pdf │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ │ ├── MoleculesStatistics │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ └── RMSE_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ ├── bootstrap_distributions.p │ │ │ └── molecules_error.pdf │ │ ├── PaperImages │ │ │ ├── Figure2_experimental_measurements.pdf │ │ │ ├── Figure_correlation_plots_ranked_methods.pdf │ │ │ └── error_by_molecule.pdf │ │ ├── WP6 │ │ │ ├── EnthalpiesCorrelationPlots │ │ │ │ └── 3.pdf │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 2.pdf │ │ │ │ ├── 3.pdf │ │ │ │ ├── 4.pdf │ │ │ │ ├── 7.pdf │ │ │ │ └── 8.pdf │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ │ ├── WP6_no_optional │ │ │ ├── EnthalpiesCorrelationPlots │ │ │ │ └── 3.pdf │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 2.pdf │ │ │ │ ├── 3.pdf │ │ │ │ ├── 4.pdf │ │ │ │ ├── 7.pdf │ │ │ │ └── 8.pdf │ │ │ ├── StatisticsPlots │ │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ │ ├── statistics.csv │ │ │ │ ├── statistics.json │ │ │ │ └── statisticsLaTex │ │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ │ └── bCD │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ ├── 10.pdf │ │ │ ├── 11.pdf │ │ │ ├── 14.pdf │ │ │ └── 16.pdf │ │ │ ├── StatisticsPlots │ │ │ ├── MAE_bootstrap_distributions.pdf │ │ │ ├── ME_bootstrap_distributions.pdf │ │ │ ├── R2_bootstrap_distributions.pdf │ │ │ ├── RMSE_bootstrap_distributions.pdf │ │ │ ├── kendall_tau_bootstrap_distributions.pdf │ │ │ └── m_bootstrap_distributions.pdf │ │ │ ├── StatisticsTables │ │ │ ├── statistics.csv │ │ │ ├── statistics.json │ │ │ └── statisticsLaTex │ │ │ │ └── statistics.tex │ │ │ └── bootstrap_distributions.p │ ├── SAMPL9-user-map-HG.csv │ ├── Scripts │ │ ├── README.md │ │ ├── analyze_hostguest.py │ │ ├── get_usermap.py │ │ ├── make_guest_iupac_names.py │ │ └── pkganalysis │ │ │ ├── __init__.py │ │ │ ├── stats.py │ │ │ └── submission.py │ └── Submissions │ │ ├── CD │ │ ├── CD_ATM.txt │ │ ├── CD_Hansen.txt │ │ ├── CD_REF_GAFF2.txt │ │ ├── CD_REF_OFF1_2_0.txt │ │ ├── CD_REF_OFF2_0_0.txt │ │ ├── CD_lobos.txt │ │ ├── CD_submissions_gbsa_all.txt │ │ ├── CD_submissions_gbsa_all_Xid6LIO.txt │ │ ├── CD_submissions_pbsa_all.txt │ │ └── CD_submissions_smd.txt │ │ └── WP6 │ │ ├── WP6-ponder.txt │ │ ├── WP6-voelz-lab_EE_RL_8_unranked.txt │ │ ├── WP6-voelz-lab_EE_all_data_unranked.txt │ │ ├── WP6-voelz-lab_EE_corrections.txt │ │ ├── WP6-voelz-lab_EE_ranked.txt │ │ ├── WP6_REF_GAFF2.txt │ │ ├── WP6_REF_OFF1_2_0.txt │ │ ├── WP6_REF_OFF2_0_0.txt │ │ ├── WP6_submissions.txt │ │ ├── WP6_submissions_dserillon.txt │ │ ├── WP6_vDSSB.txt │ │ └── WP6_vinardo_submission.txt ├── README.md ├── Scripts │ └── make_guest_iupac_names.py ├── WP6 │ ├── README.md │ ├── WP6_submissions.txt │ ├── guest_files │ │ ├── G1.mol2 │ │ ├── G1.pdb │ │ ├── G1.sdf │ │ ├── G10.mol2 │ │ ├── G10.pdb │ │ ├── G10.sdf │ │ ├── G11.mol2 │ │ ├── G11.pdb │ │ ├── G11.sdf │ │ ├── G12.mol2 │ │ ├── G12.pdb │ │ ├── G12.sdf │ │ ├── G13.mol2 │ │ ├── G13.pdb │ │ ├── G13.sdf │ │ ├── G2.mol2 │ │ ├── G2.pdb │ │ ├── G2.sdf │ │ ├── G3.mol2 │ │ ├── G3.pdb │ │ ├── G3.sdf │ │ ├── G4.mol2 │ │ ├── G4.pdb │ │ ├── G4.sdf │ │ ├── G5.mol2 │ │ ├── G5.pdb │ │ ├── G5.sdf │ │ ├── G6.mol2 │ │ ├── G6.pdb │ │ ├── G6.sdf │ │ ├── G7.mol2 │ │ ├── G7.pdb │ │ ├── G7.sdf │ │ ├── G8.mol2 │ │ ├── G8.pdb │ │ ├── G8.sdf │ │ ├── G9.mol2 │ │ ├── G9.pdb │ │ ├── G9.sdf │ │ ├── README.md │ │ ├── WP6_guest_names.txt │ │ ├── WP6_guest_smiles.txt │ │ └── input_maker.ipynb │ ├── host_files │ │ ├── Assign_Charge.ipynb │ │ ├── README.md │ │ ├── WP6.mol2 │ │ ├── WP6.pdb │ │ └── WP6.sdf │ └── images │ │ └── WP6_overview.png └── bCD │ ├── CD_submissions.txt │ ├── README.md │ ├── guest_files │ ├── CPZ.mol2 │ ├── CPZ.pdb │ ├── CPZ.sdf │ ├── PMT.mol2 │ ├── PMT.pdb │ ├── PMT.sdf │ ├── PMZ.mol2 │ ├── PMZ.pdb │ ├── PMZ.sdf │ ├── README.md │ ├── TDZ.mol2 │ ├── TDZ.pdb │ ├── TDZ.sdf │ ├── TFP.mol2 │ ├── TFP.pdb │ ├── TFP.sdf │ ├── bCD_guest_names.txt │ ├── guest_smiles.txt │ └── input_maker.ipynb │ ├── host_files │ ├── Assign_Charge.ipynb │ ├── B-CD.mol2 │ ├── B-CD.pdb │ ├── B-CD.sdf │ ├── H26DM-B-CD.mol2 │ ├── H26DM-B-CD.pdb │ ├── H26DM-B-CD.sdf │ └── README.md │ ├── images │ ├── guests.png │ └── hosts.png │ └── source_files │ ├── SAMPL-Guest Structures.cdxml │ ├── SAMPL-Host.cdxml │ ├── guest_files │ ├── CPZ.pdb │ ├── CPZ.sdf │ ├── PMT.pdb │ ├── PMT.sdf │ ├── PMZ.pdb │ ├── PMZ.sdf │ ├── TDZ.pdb │ ├── TDZ.sdf │ ├── TFP.pdb │ └── TFP.sdf │ └── host_files │ ├── B-CD.pdb │ ├── B-CD.sdf │ ├── H26DM-B-CD.pdb │ └── H26DM-B-CD.sdf ├── host_guest_instructions.md ├── logP ├── Analysis │ ├── README.md │ ├── SAMPL9-logP-user-map.csv │ ├── Submissions │ │ ├── LogP_NE-FG.csv │ │ ├── logP_3DS.csv │ │ ├── logP_ECRISM-1.csv │ │ ├── logP_ECRISM-2.csv │ │ ├── logP_MD.csv │ │ ├── logP_Mixed.csv │ │ ├── logP_Pitt_JWang.csv │ │ ├── logP_QM.csv │ │ ├── logP_SAMPL9_Beckstein_Iorga_GAFF_TIP3P.csv │ │ ├── logP_SAMPL9_Beckstein_Iorga_OPLS-AA_M24.csv │ │ ├── logP_SAMPL9_Beckstein_Iorga_OPLS-AA_TIP4P.csv │ │ ├── logP_Sprick.csv │ │ ├── logP_oxford.csv │ │ ├── logP_paluch_sm8.csv │ │ ├── logP_paluch_sm8_basis.csv │ │ ├── logP_prediction_TN_KL.csv │ │ ├── logP_predictions_VoelzLab.csv │ │ ├── logP_template_example.csv │ │ ├── logP_tran_lser.csv │ │ └── logP_tran_lser_ufz.csv │ └── prelim_analysis │ │ ├── README.md │ │ ├── sampl9_analysis.R │ │ ├── sampl9_stat.xlsx │ │ └── sampl9_submissions.csv ├── README.md ├── compounds.csv ├── compounds_image.png ├── experimental_data │ ├── README.md │ └── measurements_final.csv ├── logP_prediction_template.csv └── logP_template_example.csv └── protein_ligand ├── Analysis ├── Analysis-outputs-stage1 │ ├── Non-ranked │ │ └── site-1 │ │ │ ├── Balanced_Accuracy_of_Non-ranked_predictions.png │ │ │ ├── Cohen_Kappa_of_Non-ranked_predictions.png │ │ │ ├── MCC_of_Non-ranked_predictions.png │ │ │ ├── Precision_of_Non-ranked_predictions.png │ │ │ ├── Recall_of_Non-ranked_predictions.png │ │ │ ├── Specificity_of_Non-ranked_predictions.png │ │ │ ├── StatisticsTables │ │ │ ├── statistics.csv │ │ │ ├── statistics.json │ │ │ └── statisticsLaTex │ │ │ │ └── statistics.tex │ │ │ ├── Youdens_of_Non-ranked_predictions.png │ │ │ ├── bootstrap_distributions.p │ │ │ ├── sid-3_confusion_matrix.png │ │ │ ├── sid-4_confusion_matrix.png │ │ │ ├── sid-6_confusion_matrix.png │ │ │ ├── sid-9_confusion_matrix.png │ │ │ └── stage1_submission_collection_Non-ranked_site-1.csv │ ├── Ranked │ │ └── site-1 │ │ │ ├── Balanced_Accuracy_of_Ranked_predictions.png │ │ │ ├── Cohen_Kappa_of_Ranked_predictions.png │ │ │ ├── MCC_of_Ranked_predictions.png │ │ │ ├── Precision_of_Ranked_predictions.png │ │ │ ├── Recall_of_Ranked_predictions.png │ │ │ ├── Specificity_of_Ranked_predictions.png │ │ │ ├── StatisticsTables │ │ │ ├── statistics.csv │ │ │ ├── statistics.json │ │ │ └── statisticsLaTex │ │ │ │ └── statistics.tex │ │ │ ├── Youdens_of_Ranked_predictions.png │ │ │ ├── bootstrap_distributions.p │ │ │ ├── sid-10_confusion_matrix.png │ │ │ ├── sid-2_confusion_matrix.png │ │ │ ├── sid-5_confusion_matrix.png │ │ │ ├── sid-7_confusion_matrix.png │ │ │ ├── sid-8_confusion_matrix.png │ │ │ └── stage1_submission_collection_Ranked_site-1.csv │ └── Ranked_and_non-ranked │ │ └── site-1 │ │ ├── Balanced_Accuracy_of_Ranked_and_non-ranked_predictions.png │ │ ├── Cohen_Kappa_of_Ranked_and_non-ranked_predictions.png │ │ ├── MCC_of_Ranked_and_non-ranked_predictions.png │ │ ├── Precision_of_Ranked_and_non-ranked_predictions.png │ │ ├── Recall_of_Ranked_and_non-ranked_predictions.png │ │ ├── Specificity_of_Ranked_and_non-ranked_predictions.png │ │ ├── StatisticsTables │ │ ├── statistics.csv │ │ ├── statistics.json │ │ └── statisticsLaTex │ │ │ └── statistics.tex │ │ ├── Youdens_of_Ranked_and_non-ranked_predictions.png │ │ ├── bootstrap_distributions.p │ │ ├── sid-10_confusion_matrix.png │ │ ├── sid-2_confusion_matrix.png │ │ ├── sid-3_confusion_matrix.png │ │ ├── sid-4_confusion_matrix.png │ │ ├── sid-5_confusion_matrix.png │ │ ├── sid-6_confusion_matrix.png │ │ ├── sid-7_confusion_matrix.png │ │ ├── sid-8_confusion_matrix.png │ │ ├── sid-9_confusion_matrix.png │ │ └── stage1_submission_collection_Ranked_and_non-ranked_site-1.csv ├── README.md ├── SAMPL9-user-map.csv ├── Scripts │ ├── README.md │ ├── analyze_stage1.py │ ├── get_usermap.py │ ├── hits_verification.csv │ └── pkganalysis │ │ ├── __init__.py │ │ ├── stats.py │ │ └── submission.py └── Submissions │ ├── NANOLUC_AS_SAMPL9_2022.txt │ ├── NANOLUC_PP.txt │ ├── NANOLUC_STAGE1_Null.txt │ ├── NANOLUC_STAGE1_REF_EntireProtein.txt │ ├── NANOLUC_sampl9_yshen_team.txt │ ├── NANOLUC_sampl9_yshen_team_stage2a.txt │ ├── NANOLUC_sampl9_yshen_team_stage2b.txt │ ├── NANOLUC_stage1.txt │ ├── NANOLUC_stage1_REF_PutativeSite.txt │ ├── NANOLUC_stage1_submission_DAVID-OLOREN.txt │ ├── NANOLUC_stage1_submission_SHaLX.txt │ ├── NANOLUC_stage2a_submission_34xkgP7.txt │ ├── NANOLUC_stage2a_submission_PP.txt │ └── NANOLUC_stage2b_submission_PP.txt ├── NANOLUC_stage1_submission_template.txt ├── NANOLUC_stage2a_submission_template.txt ├── NANOLUC_stage2b_submission_template.txt ├── NCATS_experimental_data ├── README.md ├── Scripts │ └── split_experimental_data.py ├── nanoluc_binders_tranche1.csv ├── nanoluc_binders_tranche1_with_IC50.csv ├── nanoluc_compounds_tranche1.csv ├── 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