├── .gitignore ├── .idea ├── .gitignore ├── SAMPL8.iml ├── inspectionProfiles │ └── profiles_settings.xml ├── misc.xml ├── modules.xml ├── other.xml ├── rGraphicsSettings.xml ├── rSettings.xml └── vcs.xml ├── LICENSE ├── LICENSE_other ├── README.md ├── host_guest ├── Analysis │ ├── All_Accuracy │ │ ├── CB8 │ │ │ ├── EnthalpiesCorrelationPlots │ │ │ │ ├── 14.pdf │ │ │ │ ├── 30.pdf │ │ │ │ └── 6.pdf │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 1.pdf │ │ │ │ ├── 10.pdf │ │ │ │ ├── 11.pdf │ │ │ │ ├── 12.pdf │ │ │ │ ├── 13.pdf │ │ │ │ ├── 14.pdf │ │ │ │ ├── 15.pdf │ │ │ │ ├── 16.pdf │ │ │ │ ├── 17.pdf │ │ │ │ ├── 18.pdf │ │ │ │ ├── 19.pdf │ │ │ │ ├── 2.pdf │ │ │ │ ├── 20.pdf │ │ │ │ ├── 21.pdf │ │ │ │ ├── 22.pdf │ │ │ │ ├── 23.pdf │ │ │ │ ├── 24.pdf │ │ │ │ ├── 25.pdf │ │ │ │ ├── 26.pdf │ │ │ │ ├── 27.pdf │ │ │ │ ├── 28.pdf │ │ │ │ ├── 29.pdf │ │ │ │ ├── 3.pdf │ │ │ │ ├── 30.pdf │ │ │ │ ├── 31.pdf │ │ │ │ ├── 32.pdf │ │ │ │ ├── 33.pdf │ │ │ │ ├── 34.pdf │ │ │ │ ├── 4.pdf │ │ │ │ ├── 5.pdf │ │ │ │ ├── 6.pdf │ │ │ │ ├── 7.pdf │ │ │ │ ├── 8.pdf │ │ │ │ └── 9.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 │ │ ├── GDCC │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 35.pdf │ │ │ │ ├── 36.pdf │ │ │ │ ├── 37.pdf │ │ │ │ ├── 38.pdf │ │ │ │ ├── 39.pdf │ │ │ │ ├── 40.pdf │ │ │ │ ├── 41.pdf │ │ │ │ ├── 42.pdf │ │ │ │ ├── 43.pdf │ │ │ │ ├── 44.pdf │ │ │ │ ├── 45.pdf │ │ │ │ ├── 46.pdf │ │ │ │ ├── 47.pdf │ │ │ │ ├── 48.pdf │ │ │ │ ├── 49.pdf │ │ │ │ ├── 50.pdf │ │ │ │ └── 51.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 │ │ ├── GDCC_no_optional │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 35.pdf │ │ │ │ ├── 36.pdf │ │ │ │ ├── 37.pdf │ │ │ │ ├── 38.pdf │ │ │ │ ├── 39.pdf │ │ │ │ ├── 40.pdf │ │ │ │ ├── 41.pdf │ │ │ │ ├── 42.pdf │ │ │ │ ├── 43.pdf │ │ │ │ ├── 44.pdf │ │ │ │ ├── 45.pdf │ │ │ │ ├── 46.pdf │ │ │ │ ├── 47.pdf │ │ │ │ ├── 48.pdf │ │ │ │ ├── 49.pdf │ │ │ │ ├── 50.pdf │ │ │ │ └── 51.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 │ │ └── README.md │ ├── ExperimentalMeasurements │ │ ├── CB8-DOA-SAMPL-Answer-Sheet-20201014.docx │ │ ├── CB8-DOA-SAMPL-Answer-Sheet-20201014.pdf │ │ ├── Final-Data-Table-031621-SAMPL8.docx │ │ ├── PDFTable │ │ │ ├── experimental_measurements.pdf │ │ │ └── experimental_measurements.tex │ │ ├── README.md │ │ ├── experimental_measurements.csv │ │ ├── experimental_measurements.json │ │ └── generate_tables.py │ ├── README.md │ ├── Ranked_Accuracy │ │ ├── CB8 │ │ │ ├── EnthalpiesCorrelationPlots │ │ │ │ ├── 30.pdf │ │ │ │ └── 6.pdf │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 1.pdf │ │ │ │ ├── 11.pdf │ │ │ │ ├── 13.pdf │ │ │ │ ├── 15.pdf │ │ │ │ ├── 2.pdf │ │ │ │ ├── 28.pdf │ │ │ │ ├── 3.pdf │ │ │ │ ├── 30.pdf │ │ │ │ ├── 6.pdf │ │ │ │ └── 7.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 │ │ ├── GDCC │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 36.pdf │ │ │ │ ├── 37.pdf │ │ │ │ ├── 38.pdf │ │ │ │ ├── 39.pdf │ │ │ │ ├── 43.pdf │ │ │ │ ├── 44.pdf │ │ │ │ ├── 45.pdf │ │ │ │ └── 46.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 │ │ ├── GDCC_no_optional │ │ │ ├── FreeEnergyCorrelationPlots │ │ │ │ ├── 36.pdf │ │ │ │ ├── 37.pdf │ │ │ │ ├── 38.pdf │ │ │ │ ├── 39.pdf │ │ │ │ ├── 43.pdf │ │ │ │ ├── 44.pdf │ │ │ │ ├── 45.pdf │ │ │ │ └── 46.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 │ │ │ └── tightest_binders.pdf │ │ └── README.md │ ├── SAMPL8-user-map-HG.csv │ ├── Scripts │ │ ├── README.md │ │ ├── analyze_hostguest.py │ │ ├── get_usermap.py │ │ ├── pkganalysis │ │ │ ├── __init__.py │ │ │ ├── stats.py │ │ │ └── submission.py │ │ └── update_usermap.py │ └── Submissions │ │ ├── CB8 │ │ ├── CB8-Hansen-1.txt │ │ ├── CB8-Hansen-2.txt │ │ ├── CB8-sampl8-submission-LiGaMD.txt │ │ ├── CB8_MahdiGhorbani.txt │ │ ├── CB8_NIH0.txt │ │ ├── CB8_NIH1.txt │ │ ├── CB8_NIH10.txt │ │ ├── CB8_NIH11.txt │ │ ├── CB8_NIH12.txt │ │ ├── CB8_NIH2.txt │ │ ├── CB8_NIH3.txt │ │ ├── CB8_NIH4.txt │ │ ├── CB8_NIH5.txt │ │ ├── CB8_NIH6.txt │ │ ├── CB8_NIH7.txt │ │ ├── CB8_NIH8.txt │ │ ├── CB8_NIH9.txt │ │ ├── CB8_REF_GAFF2_MBAR.txt │ │ ├── CB8_REF_GAFF2_TI.txt │ │ ├── CB8_REF_OPENFF_MBAR.txt │ │ ├── CB8_REF_OPENFF_TI.txt │ │ ├── CB8_SILCS_rawLGFE.txt │ │ ├── CB8_SILCS_rawLGFE_G5.txt │ │ ├── CB8_SILCS_reweightedLGFE.txt │ │ ├── CB8_Selim_BigginLab.txt │ │ ├── CB8_Selim_BigginLab_Ranked.txt │ │ ├── CB8_Submission.txt │ │ ├── CB8_dserillon_CB8MLs_UNRANKED.txt │ │ ├── CB8_dserillon_GlobalisticMLs_UNRANKED.txt │ │ ├── CB8_dserillon_PhysicBasedMethod_BA_UNRANKED.txt │ │ ├── CB8_dserillon_PhysicBasedMethod_RANKED.txt │ │ ├── CB8_fm3_lw.txt │ │ ├── CB8_submission_ARNOLD.txt │ │ ├── CB8_submissions.txt │ │ ├── CB8_template │ │ └── submission_file_converter.ipynb │ │ ├── GDCC │ │ ├── GDCC-ATM.txt │ │ ├── GDCC-PMF.txt │ │ ├── GDCC-ponder.txt │ │ ├── GDCC_GAFF2_MBAR.txt │ │ ├── GDCC_GAFF2_TI.txt │ │ ├── GDCC_GlobalisticML_dserillon.txt │ │ ├── GDCC_LCB.txt │ │ ├── GDCC_MahdiGhorbani.txt.txt │ │ ├── GDCC_PBSA_AM1BCC_nonranked.txt │ │ ├── GDCC_PBSA_AM1BCC_nonranked_2020S6OA.txt │ │ ├── GDCC_PBSA_AM1BCC_nonranked_2020S6OA_3Vd1WFL.txt │ │ ├── GDCC_PBSA_AM1BCC_ranked_2c.txt │ │ ├── GDCC_Parsley_MBAR.txt │ │ ├── GDCC_Parsley_TI.txt │ │ ├── GDCC_SILCS_rawLGFE.txt │ │ ├── GDCC_SILCS_reweightedLGFE.txt │ │ └── GDCC_submissions-LiGaMD.txt │ │ └── README.md ├── CB8 │ ├── CB8_submissions.txt │ ├── README.md │ ├── guest_files │ │ ├── CB8_guest_names.txt │ │ ├── CB8_guest_smiles.txt │ │ ├── G1.mol2 │ │ ├── G1.pdb │ │ ├── G1.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 │ │ ├── README.md │ │ └── input_maker.ipynb │ ├── host_files │ │ ├── Assign_Charge.ipynb │ │ ├── CB8.mol2 │ │ ├── CB8.pdb │ │ ├── CB8.sdf │ │ └── README.md │ ├── images │ │ └── CB8_overview.png │ └── source_files │ │ ├── CB8_chemdraw.cdx │ │ ├── README.md │ │ ├── description.docx │ │ ├── description.pdf │ │ └── ~$scription.docx ├── GDCC │ ├── GDCC_submissions.txt │ ├── Hosts.png │ ├── README.md │ ├── guest_files │ │ ├── G1.mol2 │ │ ├── G1.pdb │ │ ├── G1.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 │ │ ├── README.md │ │ ├── guest_smiles.csv │ │ └── guest_smiles.txt │ ├── guests.cdx │ ├── guests.pdf │ ├── guests.png │ ├── host_files │ │ ├── Assign_Charge.ipynb │ │ ├── README.md │ │ ├── TEEtOA.mol2 │ │ ├── TEEtOA.pdb │ │ ├── TEEtOA.sdf │ │ ├── TEEtOA_charge.mol2 │ │ ├── TEMOA.mol2 │ │ ├── TEMOA.pdb │ │ ├── TEMOA.sdf │ │ └── TEMOA_charge.mol2 │ ├── input_maker.ipynb │ └── source_files │ │ ├── .DS_Store │ │ ├── Compound Identifiers.xlsx │ │ ├── Guests │ │ ├── .DS_Store │ │ ├── 3-hydroxy-2-naphthoic acid │ │ │ ├── 3-hydroxy-2-naphthoic acid.cdx │ │ │ ├── 3-hydroxy-2-naphthoic acid.mol2 │ │ │ ├── 3-hydroxy-2-naphthoic acid.pdb │ │ │ └── 3-hydroxy-2-naphthoic acid.sdf │ │ ├── 4-Bromophenol │ │ │ ├── 4-bromophenol.cdx │ │ │ ├── 4-bromophenol.mol2 │ │ │ ├── 4-bromophenol.pdb │ │ │ └── 4-bromophenol.sdf │ │ ├── Cyclopentylacetic acid │ │ │ ├── Cyclopentylacetic acid.cdx │ │ │ ├── cyclopentylacetic acid.mol2 │ │ │ ├── cyclopentylacetic acid.pdb │ │ │ └── cyclopentylacetic acid.sdf │ │ ├── Piperonylic acid │ │ │ ├── piperonylic acid.cdx │ │ │ ├── piperonylic acid.mol2 │ │ │ ├── piperonylic acid.pdb │ │ │ └── piperonylic acid.sdf │ │ └── p-toluic acid │ │ │ ├── p-toluic acid.cdx │ │ │ ├── p-toluic acid.mol2 │ │ │ ├── p-toluic acid.pdb │ │ │ └── p-toluic acid.sdf │ │ ├── Hosts.tiff │ │ ├── Hosts │ │ ├── TEEtOA │ │ │ ├── TEEtOA.cdx │ │ │ ├── TEEtOA.mol2 │ │ │ ├── TEEtOA.pdb │ │ │ └── TEEtOA.sdf │ │ └── TEMOA │ │ │ ├── TEMOA.cdx │ │ │ ├── TEMOA.mol2 │ │ │ ├── TEMOA.pdb │ │ │ └── TEMOA.sdf │ │ └── README.md ├── README.md └── Scripts │ ├── get_usermap.py │ └── make_guest_iupac_names.py ├── host_guest_instructions.md └── physical_properties ├── README.md ├── SAMPL8_molecule_ID_and_SMILES.csv ├── experimental_data ├── Aqueous_Solubility for SAMPL8 Pub.xlsx ├── Log D Summary Calculations Final MNB Pub.xls ├── README.md ├── SAMPL Structures from SMILES.xlsx ├── SAMPL8 - SiriusT3 measurements.pdf ├── SAMPL8 Final Readout_Distribution Coefficient Pub.pptx ├── SAMPL8 Final Readout_pH-Solubility Pub.pptx ├── pKa - SiriusT3 measurements.csv └── pKa.csv ├── images ├── SAMPL8-molecules.pdf ├── SAMPL8-molecules.png └── SAMPL8-molecules.svg ├── logD ├── README.md ├── SAMPL8-logD-user-map.csv ├── SAMPL8-logD_experimental_values.csv ├── analysis │ ├── README.md │ ├── Submissions │ │ ├── logD-3DS-1.csv │ │ ├── logD-AndreaEbert-1_tF851UO.csv │ │ ├── logD-ECRISM-1.csv │ │ ├── logD-ECRISM-2.csv │ │ ├── logD-ECRISM-3.csv │ │ ├── logD-IEFPCMMST-1.csv │ │ ├── logD-IEFPCMMST-2.csv │ │ ├── logD-NadinUlrich-1.csv │ │ ├── logD-NadinUlrich-1_9C8eUz5.csv │ │ ├── logD-UCRMLR0-5.csv │ │ ├── logD-UCRMLR0-6.csv │ │ ├── logD-UCRMLR06-7.csv │ │ ├── logD-UCRMLR06-8.csv │ │ ├── logD-UCRPLS3-1.csv │ │ ├── logD-UCRPLS3-2.csv │ │ ├── logD-UCRPLS3-2_gplfkzn.csv │ │ ├── logD-UCRPLS3REL-3.csv │ │ ├── logD-UCRPLS3REL-4.csv │ │ ├── logD-ZhiyiWu-1.csv │ │ ├── logD-davyguan-1.csv │ │ ├── logD_OllierTranPaluch_LSER_exp.csv │ │ ├── logD_OllierTranPaluch_UFZ_LSER_exp.csv │ │ ├── logD_SAMPL8_ShuzheWang_ranked.csv │ │ ├── logD_SAMPL8_ShuzheWang_unranked1.csv │ │ ├── logD_SAMPL8_ShuzheWang_unranked2.csv │ │ ├── logD_SAMPL8_ShuzheWang_unranked3.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_2.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_3.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_exp.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_exp_2.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_exp_3.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_extra.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_extra_2.csv │ │ └── logD_SabatinoRodriguezPaluch_uESE_extra_3.csv │ ├── Submissions_edited │ │ ├── logD-3DS-1.csv │ │ ├── logD-AndreaEbert-1_tF851UO.csv │ │ ├── logD-ECRISM-1.csv │ │ ├── logD-ECRISM-2.csv │ │ ├── logD-ECRISM-3.csv │ │ ├── logD-IEFPCMMST-1.csv │ │ ├── logD-IEFPCMMST-2.csv │ │ ├── logD-NadinUlrich-1.csv │ │ ├── logD-NadinUlrich-1_9C8eUz5.csv │ │ ├── logD-UCRMLR0-5.csv │ │ ├── logD-UCRMLR0-6.csv │ │ ├── logD-UCRMLR06-7.csv │ │ ├── logD-UCRMLR06-8.csv │ │ ├── logD-UCRPLS3-1.csv │ │ ├── logD-UCRPLS3-2.csv │ │ ├── logD-UCRPLS3-2_gplfkzn.csv │ │ ├── logD-UCRPLS3REL-3.csv │ │ ├── logD-UCRPLS3REL-4.csv │ │ ├── logD-ZhiyiWu-1.csv │ │ ├── logD-davyguan-1.csv │ │ ├── logD_OllierTranPaluch_LSER_exp.csv │ │ ├── logD_OllierTranPaluch_UFZ_LSER_exp.csv │ │ ├── logD_SAMPL8_ShuzheWang_ranked.csv │ │ ├── logD_SAMPL8_ShuzheWang_unranked1.csv │ │ ├── logD_SAMPL8_ShuzheWang_unranked2.csv │ │ ├── logD_SAMPL8_ShuzheWang_unranked3.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_2.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_3.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_exp.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_exp_2.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_exp_3.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_extra.csv │ │ ├── logD_SabatinoRodriguezPaluch_uESE_extra_2.csv │ │ └── logD_SabatinoRodriguezPaluch_uESE_extra_3.csv │ ├── analysis_all │ │ ├── Performance_stats_by_solvent_combo │ │ │ └── Error_plots │ │ │ │ ├── Absolute_Errors_Cyclohexane-DMF.pdf │ │ │ │ ├── Absolute_Errors_Cyclohexane-water.pdf │ │ │ │ ├── Absolute_Errors_Ethyl acetate-water.pdf │ │ │ │ ├── Absolute_Errors_Heptane-water.pdf │ │ │ │ ├── Absolute_Errors_MEK-water.pdf │ │ │ │ ├── Absolute_Errors_Octanol-water.pdf │ │ │ │ ├── Absolute_Errors_TBME-water.pdf │ │ │ │ ├── MA_Error_plots │ │ │ │ ├── mae_Cyclohexane-DMF.pdf │ │ │ │ ├── mae_Cyclohexane-water.pdf │ │ │ │ ├── mae_Ethyl acetate-water.pdf │ │ │ │ ├── mae_Heptane-water.pdf │ │ │ │ ├── mae_MEK-water.pdf │ │ │ │ ├── mae_Octanol-water.pdf │ │ │ │ └── mae_TBME-water.pdf │ │ │ │ ├── Mean_Error_plots │ │ │ │ ├── Mean_error_Cyclohexane-DMF.pdf │ │ │ │ ├── Mean_error_Cyclohexane-water.pdf │ │ │ │ ├── Mean_error_Ethyl acetate-water.pdf │ │ │ │ ├── Mean_error_Heptane-water.pdf │ │ │ │ ├── Mean_error_MEK-water.pdf │ │ │ │ ├── Mean_error_Octanol-water.pdf │ │ │ │ └── Mean_error_TBME-water.pdf │ │ │ │ ├── README.md │ │ │ │ ├── RMS_Error_plots │ │ │ │ ├── rmse_Cyclohexane-DMF.pdf │ │ │ │ ├── rmse_Cyclohexane-water.pdf │ │ │ │ ├── rmse_Ethyl acetate-water.pdf │ │ │ │ ├── rmse_Heptane-water.pdf │ │ │ │ ├── rmse_MEK-water.pdf │ │ │ │ ├── rmse_Octanol-water.pdf │ │ │ │ └── rmse_TBME-water.pdf │ │ │ │ └── error_stats_all_by_sols.csv │ │ ├── Performance_stats_by_submission │ │ │ ├── Corr_plots │ │ │ │ ├── corr_stats_all_combos.csv │ │ │ │ ├── logD-3DS-1_Corr_plot.pdf │ │ │ │ ├── logD-ECRISM-1_Corr_plot.pdf │ │ │ │ ├── logD-ECRISM-2_Corr_plot.pdf │ │ │ │ ├── logD-ECRISM-3_Corr_plot.pdf │ │ │ │ ├── logD-davyguan-1_Corr_plot.pdf │ │ │ │ ├── logD_OllierTranPaluch_LSER_exp_Corr_plot.pdf │ │ │ │ ├── logD_OllierTranPaluch_UFZ_LSER_exp_Corr_plot.pdf │ │ │ │ ├── logD_SAMPL8_ShuzheWang_ranked_Corr_plot.pdf │ │ │ │ ├── logD_SAMPL8_ShuzheWang_unranked1_Corr_plot.pdf │ │ │ │ ├── logD_SAMPL8_ShuzheWang_unranked2_Corr_plot.pdf │ │ │ │ ├── logD_SAMPL8_ShuzheWang_unranked3_Corr_plot.pdf │ │ │ │ ├── logD_SabatinoRodriguezPaluch_uESE_2_Corr_plot.pdf │ │ │ │ ├── logD_SabatinoRodriguezPaluch_uESE_3_Corr_plot.pdf │ │ │ │ ├── logD_SabatinoRodriguezPaluch_uESE_Corr_plot.pdf │ │ │ │ ├── logD_SabatinoRodriguezPaluch_uESE_exp_2_Corr_plot.pdf │ │ │ │ ├── logD_SabatinoRodriguezPaluch_uESE_exp_3_Corr_plot.pdf │ │ │ │ ├── logD_SabatinoRodriguezPaluch_uESE_exp_Corr_plot.pdf │ │ │ │ ├── logD_SabatinoRodriguezPaluch_uESE_extra_2_Corr_plot.pdf │ │ │ │ ├── logD_SabatinoRodriguezPaluch_uESE_extra_3_Corr_plot.pdf │ │ │ │ └── logD_SabatinoRodriguezPaluch_uESE_extra_Corr_plot.pdf │ │ │ ├── Error_plots │ │ │ │ ├── Absolute_Errors_all_combo_by_method.pdf │ │ │ │ └── Absolute_error_all_combo_by_solvent_combo.pdf │ │ │ └── README.md │ │ ├── README.md │ │ ├── logD_all_combos_dataset.csv │ │ └── logD_dataset.csv │ ├── analysis_logD.py │ ├── analysis_ranked │ │ ├── Performance_stats_by_solvent_combo │ │ │ └── Error_plots │ │ │ │ ├── Absolute_Errors_Cyclohexane-DMF.pdf │ │ │ │ ├── Absolute_Errors_Cyclohexane-water.pdf │ │ │ │ ├── Absolute_Errors_Ethyl acetate-water.pdf │ │ │ │ ├── Absolute_Errors_Heptane-water.pdf │ │ │ │ ├── Absolute_Errors_MEK-water.pdf │ │ │ │ ├── Absolute_Errors_Octanol-water.pdf │ │ │ │ ├── Absolute_Errors_TBME-water.pdf │ │ │ │ ├── MA_Error_plots │ │ │ │ ├── mae_Cyclohexane-DMF.pdf │ │ │ │ ├── mae_Cyclohexane-water.pdf │ │ │ │ ├── mae_Ethyl acetate-water.pdf │ │ │ │ ├── mae_Heptane-water.pdf │ │ │ │ ├── mae_MEK-water.pdf │ │ │ │ ├── mae_Octanol-water.pdf │ │ │ │ └── mae_TBME-water.pdf │ │ │ │ ├── Mean_Error_plots │ │ │ │ ├── Mean_error_Cyclohexane-DMF.pdf │ │ │ │ ├── Mean_error_Cyclohexane-water.pdf │ │ │ │ ├── Mean_error_Ethyl acetate-water.pdf │ │ │ │ ├── Mean_error_Heptane-water.pdf │ │ │ │ ├── Mean_error_MEK-water.pdf │ │ │ │ ├── Mean_error_Octanol-water.pdf │ │ │ │ └── Mean_error_TBME-water.pdf │ │ │ │ ├── README.md │ │ │ │ ├── RMS_Error_plots │ │ │ │ ├── rmse_Cyclohexane-DMF.pdf │ │ │ │ ├── rmse_Cyclohexane-water.pdf │ │ │ │ ├── rmse_Ethyl acetate-water.pdf │ │ │ │ ├── rmse_Heptane-water.pdf │ │ │ │ ├── rmse_MEK-water.pdf │ │ │ │ ├── rmse_Octanol-water.pdf │ │ │ │ └── rmse_TBME-water.pdf │ │ │ │ └── error_stats_all_by_sols.csv │ │ ├── Performance_stats_by_submission │ │ │ ├── Corr_plots │ │ │ │ ├── corr_stats_all_combos.csv │ │ │ │ ├── logD-3DS-1_Corr_plot.pdf │ │ │ │ ├── logD-ECRISM-1_Corr_plot.pdf │ │ │ │ ├── logD-davyguan-1_Corr_plot.pdf │ │ │ │ ├── logD_SAMPL8_ShuzheWang_ranked_Corr_plot.pdf │ │ │ │ └── logD_SabatinoRodriguezPaluch_uESE_extra_Corr_plot.pdf │ │ │ ├── Error_plots │ │ │ │ ├── Absolute_Errors_all_combo_by_method.pdf │ │ │ │ └── Absolute_error_all_combo_by_solvent_combo.pdf │ │ │ └── README.md │ │ ├── README.md │ │ ├── logD_all_combos_dataset.csv │ │ └── logD_dataset.csv │ ├── functions_analysis_logD.py │ └── get_usermap.py ├── example_submission_file │ ├── logD-example-submission.csv │ └── logD_test.csv ├── logD_challenge_instructions.md └── submission_template_file │ └── logD_prediction_template.csv ├── microstates ├── README.md ├── SAMPL8-1.mol2 ├── SAMPL8-1.pdb ├── SAMPL8-1.sdf ├── SAMPL8-10.mol2 ├── SAMPL8-10.pdb ├── SAMPL8-10.sdf ├── SAMPL8-10_micro000.mol2 ├── SAMPL8-10_micro000.pdb ├── SAMPL8-10_micro000.sdf ├── SAMPL8-10_micro001.mol2 ├── SAMPL8-10_micro001.pdb ├── SAMPL8-10_micro001.sdf ├── SAMPL8-10_microstates.csv ├── SAMPL8-11.mol2 ├── SAMPL8-11.pdb ├── SAMPL8-11.sdf ├── SAMPL8-11_micro000.mol2 ├── SAMPL8-11_micro000.pdb ├── SAMPL8-11_micro000.sdf ├── SAMPL8-11_micro001.mol2 ├── SAMPL8-11_micro001.pdb ├── SAMPL8-11_micro001.sdf ├── SAMPL8-11_micro002.mol2 ├── SAMPL8-11_micro002.pdb ├── SAMPL8-11_micro002.sdf ├── SAMPL8-11_micro003.mol2 ├── SAMPL8-11_micro003.pdb ├── SAMPL8-11_micro003.sdf ├── SAMPL8-11_micro004.mol2 ├── SAMPL8-11_micro004.pdb ├── SAMPL8-11_micro004.sdf ├── SAMPL8-11_micro005.mol2 ├── SAMPL8-11_micro005.pdb ├── SAMPL8-11_micro005.sdf ├── SAMPL8-11_microstates.csv ├── SAMPL8-12.mol2 ├── SAMPL8-12.pdb ├── SAMPL8-12.sdf ├── SAMPL8-12_micro000.mol2 ├── SAMPL8-12_micro000.pdb ├── SAMPL8-12_micro000.sdf ├── SAMPL8-12_micro001.mol2 ├── SAMPL8-12_micro001.pdb ├── SAMPL8-12_micro001.sdf ├── SAMPL8-12_micro002.mol2 ├── SAMPL8-12_micro002.pdb ├── SAMPL8-12_micro002.sdf ├── SAMPL8-12_micro003.mol2 ├── SAMPL8-12_micro003.pdb ├── SAMPL8-12_micro003.sdf ├── SAMPL8-12_microstates.csv ├── SAMPL8-13.mol2 ├── SAMPL8-13.pdb ├── SAMPL8-13.sdf ├── SAMPL8-13_micro000.mol2 ├── SAMPL8-13_micro000.pdb ├── SAMPL8-13_micro000.sdf ├── SAMPL8-13_micro001.mol2 ├── SAMPL8-13_micro001.pdb ├── SAMPL8-13_micro001.sdf ├── SAMPL8-13_micro002.mol2 ├── SAMPL8-13_micro002.pdb ├── SAMPL8-13_micro002.sdf ├── SAMPL8-13_microstates.csv ├── SAMPL8-14.mol2 ├── SAMPL8-14.pdb ├── SAMPL8-14.sdf ├── SAMPL8-14_micro000.mol2 ├── SAMPL8-14_micro000.pdb ├── SAMPL8-14_micro000.sdf ├── SAMPL8-14_micro001.mol2 ├── SAMPL8-14_micro001.pdb ├── SAMPL8-14_micro001.sdf ├── SAMPL8-14_micro002.mol2 ├── SAMPL8-14_micro002.pdb ├── SAMPL8-14_micro002.sdf ├── SAMPL8-14_micro003.mol2 ├── SAMPL8-14_micro003.pdb ├── SAMPL8-14_micro003.sdf ├── SAMPL8-14_micro004.mol2 ├── SAMPL8-14_micro004.pdb ├── SAMPL8-14_micro004.sdf ├── SAMPL8-14_micro005.mol2 ├── SAMPL8-14_micro005.pdb ├── SAMPL8-14_micro005.sdf ├── SAMPL8-14_micro006.mol2 ├── SAMPL8-14_micro006.pdb ├── SAMPL8-14_micro006.sdf ├── SAMPL8-14_micro007.mol2 ├── SAMPL8-14_micro007.pdb ├── SAMPL8-14_micro007.sdf ├── SAMPL8-14_micro008.mol2 ├── SAMPL8-14_micro008.pdb ├── SAMPL8-14_micro008.sdf ├── SAMPL8-14_micro010.mol2 ├── SAMPL8-14_micro010.pdb ├── SAMPL8-14_micro010.sdf ├── SAMPL8-14_micro011.mol2 ├── SAMPL8-14_micro011.pdb ├── SAMPL8-14_micro011.sdf ├── SAMPL8-14_micro012.mol2 ├── SAMPL8-14_micro012.pdb ├── SAMPL8-14_micro012.sdf ├── SAMPL8-14_micro013.mol2 ├── SAMPL8-14_micro013.pdb ├── SAMPL8-14_micro013.sdf ├── SAMPL8-14_micro014.mol2 ├── SAMPL8-14_micro014.pdb ├── SAMPL8-14_micro014.sdf ├── SAMPL8-14_micro015.mol2 ├── SAMPL8-14_micro015.pdb ├── SAMPL8-14_micro015.sdf ├── SAMPL8-14_micro016.mol2 ├── SAMPL8-14_micro016.pdb ├── SAMPL8-14_micro016.sdf ├── SAMPL8-14_micro017.mol2 ├── SAMPL8-14_micro017.pdb ├── SAMPL8-14_micro017.sdf ├── SAMPL8-14_micro018.mol2 ├── SAMPL8-14_micro018.pdb ├── SAMPL8-14_micro018.sdf ├── SAMPL8-14_micro019.mol2 ├── SAMPL8-14_micro019.pdb ├── SAMPL8-14_micro019.sdf ├── SAMPL8-14_micro020.mol2 ├── SAMPL8-14_micro020.pdb ├── SAMPL8-14_micro020.sdf ├── SAMPL8-14_micro021.mol2 ├── SAMPL8-14_micro021.pdb ├── SAMPL8-14_micro021.sdf ├── SAMPL8-14_micro022.mol2 ├── SAMPL8-14_micro022.pdb ├── SAMPL8-14_micro022.sdf ├── SAMPL8-14_micro023.mol2 ├── SAMPL8-14_micro023.pdb ├── SAMPL8-14_micro023.sdf ├── SAMPL8-14_micro024.mol2 ├── SAMPL8-14_micro024.pdb ├── SAMPL8-14_micro024.sdf ├── SAMPL8-14_micro025.mol2 ├── SAMPL8-14_micro025.pdb ├── SAMPL8-14_micro025.sdf ├── SAMPL8-14_micro026.mol2 ├── SAMPL8-14_micro026.pdb ├── SAMPL8-14_micro026.sdf ├── SAMPL8-14_micro027.mol2 ├── SAMPL8-14_micro027.pdb ├── SAMPL8-14_micro027.sdf ├── SAMPL8-14_micro028.mol2 ├── SAMPL8-14_micro028.pdb ├── SAMPL8-14_micro028.sdf ├── SAMPL8-14_micro029.mol2 ├── SAMPL8-14_micro029.pdb ├── SAMPL8-14_micro029.sdf ├── SAMPL8-14_micro030.mol2 ├── SAMPL8-14_micro030.pdb ├── SAMPL8-14_micro030.sdf ├── SAMPL8-14_micro031.mol2 ├── SAMPL8-14_micro031.pdb ├── SAMPL8-14_micro031.sdf ├── SAMPL8-14_micro032.mol2 ├── SAMPL8-14_micro032.pdb ├── SAMPL8-14_micro032.sdf ├── SAMPL8-14_micro033.mol2 ├── SAMPL8-14_micro033.pdb ├── SAMPL8-14_micro033.sdf ├── SAMPL8-14_micro034.mol2 ├── SAMPL8-14_micro034.pdb ├── SAMPL8-14_micro034.sdf ├── SAMPL8-14_micro09.mol2 ├── SAMPL8-14_micro09.pdb ├── SAMPL8-14_micro09.sdf ├── SAMPL8-14_microstates.csv ├── SAMPL8-15.mol2 ├── SAMPL8-15.pdb ├── SAMPL8-15.sdf ├── SAMPL8-15_micro000.mol2 ├── SAMPL8-15_micro000.pdb ├── SAMPL8-15_micro000.sdf ├── SAMPL8-15_micro001.mol2 ├── SAMPL8-15_micro001.pdb ├── SAMPL8-15_micro001.sdf ├── SAMPL8-15_micro002.mol2 ├── SAMPL8-15_micro002.pdb ├── SAMPL8-15_micro002.sdf ├── SAMPL8-15_micro003.mol2 ├── SAMPL8-15_micro003.pdb ├── SAMPL8-15_micro003.sdf ├── SAMPL8-15_micro004.mol2 ├── SAMPL8-15_micro004.pdb ├── SAMPL8-15_micro004.sdf ├── SAMPL8-15_microstates.csv ├── SAMPL8-16.mol2 ├── SAMPL8-16.pdb ├── SAMPL8-16.sdf ├── SAMPL8-16_micro000.mol2 ├── SAMPL8-16_micro000.pdb ├── SAMPL8-16_micro000.sdf ├── SAMPL8-16_micro001.mol2 ├── SAMPL8-16_micro001.pdb ├── SAMPL8-16_micro001.sdf ├── SAMPL8-16_micro002.mol2 ├── SAMPL8-16_micro002.pdb ├── SAMPL8-16_micro002.sdf ├── SAMPL8-16_micro003.mol2 ├── SAMPL8-16_micro003.pdb ├── SAMPL8-16_micro003.sdf ├── SAMPL8-16_micro004.mol2 ├── SAMPL8-16_micro004.pdb ├── SAMPL8-16_micro004.sdf ├── SAMPL8-16_micro005.mol2 ├── SAMPL8-16_micro005.pdb ├── SAMPL8-16_micro005.sdf ├── SAMPL8-16_micro006.mol2 ├── SAMPL8-16_micro006.pdb ├── SAMPL8-16_micro006.sdf ├── SAMPL8-16_micro007.mol2 ├── SAMPL8-16_micro007.pdb ├── SAMPL8-16_micro007.sdf ├── SAMPL8-16_micro008.mol2 ├── SAMPL8-16_micro008.pdb ├── SAMPL8-16_micro008.sdf ├── SAMPL8-16_micro009.mol2 ├── SAMPL8-16_micro009.pdb ├── SAMPL8-16_micro009.sdf ├── SAMPL8-16_micro010.mol2 ├── SAMPL8-16_micro010.pdb ├── SAMPL8-16_micro010.sdf ├── SAMPL8-16_micro011.mol2 ├── SAMPL8-16_micro011.pdb ├── SAMPL8-16_micro011.sdf ├── SAMPL8-16_microstates.csv ├── SAMPL8-17.mol2 ├── SAMPL8-17.pdb ├── SAMPL8-17.sdf ├── SAMPL8-17_micro000.mol2 ├── SAMPL8-17_micro000.pdb ├── SAMPL8-17_micro000.sdf ├── SAMPL8-17_micro001.mol2 ├── SAMPL8-17_micro001.pdb ├── SAMPL8-17_micro001.sdf ├── SAMPL8-17_micro002.mol2 ├── SAMPL8-17_micro002.pdb ├── SAMPL8-17_micro002.sdf ├── SAMPL8-17_micro003.mol2 ├── SAMPL8-17_micro003.pdb ├── SAMPL8-17_micro003.sdf ├── SAMPL8-17_micro004.mol2 ├── SAMPL8-17_micro004.pdb ├── SAMPL8-17_micro004.sdf ├── SAMPL8-17_micro005.mol2 ├── SAMPL8-17_micro005.pdb ├── SAMPL8-17_micro005.sdf ├── SAMPL8-17_microstates.csv ├── SAMPL8-18.mol2 ├── SAMPL8-18.pdb ├── SAMPL8-18.sdf ├── SAMPL8-18_micro000.mol2 ├── SAMPL8-18_micro000.pdb ├── SAMPL8-18_micro000.sdf ├── SAMPL8-18_micro001.mol2 ├── SAMPL8-18_micro001.pdb ├── SAMPL8-18_micro001.sdf ├── SAMPL8-18_micro002.mol2 ├── SAMPL8-18_micro002.pdb ├── SAMPL8-18_micro002.sdf ├── SAMPL8-18_micro003.mol2 ├── SAMPL8-18_micro003.pdb ├── SAMPL8-18_micro003.sdf ├── SAMPL8-18_micro004.mol2 ├── SAMPL8-18_micro004.pdb ├── SAMPL8-18_micro004.sdf ├── SAMPL8-18_micro005.mol2 ├── SAMPL8-18_micro005.pdb ├── SAMPL8-18_micro005.sdf ├── SAMPL8-18_microstates.csv ├── SAMPL8-19.mol2 ├── SAMPL8-19.pdb ├── SAMPL8-19.sdf ├── SAMPL8-19_micro000.mol2 ├── SAMPL8-19_micro000.pdb ├── SAMPL8-19_micro000.sdf ├── SAMPL8-19_micro001.mol2 ├── SAMPL8-19_micro001.pdb ├── SAMPL8-19_micro001.sdf ├── SAMPL8-19_micro002.mol2 ├── SAMPL8-19_micro002.pdb ├── SAMPL8-19_micro002.sdf ├── SAMPL8-19_micro003.mol2 ├── SAMPL8-19_micro003.pdb ├── SAMPL8-19_micro003.sdf ├── SAMPL8-19_micro004.mol2 ├── SAMPL8-19_micro004.pdb ├── SAMPL8-19_micro004.sdf ├── SAMPL8-19_micro005.mol2 ├── SAMPL8-19_micro005.pdb ├── SAMPL8-19_micro005.sdf ├── SAMPL8-19_micro006.mol2 ├── SAMPL8-19_micro006.pdb ├── SAMPL8-19_micro006.sdf ├── SAMPL8-19_micro007.mol2 ├── SAMPL8-19_micro007.pdb ├── SAMPL8-19_micro007.sdf ├── SAMPL8-19_micro008.mol2 ├── SAMPL8-19_micro008.pdb ├── SAMPL8-19_micro008.sdf ├── SAMPL8-19_micro009.mol2 ├── SAMPL8-19_micro009.pdb ├── SAMPL8-19_micro009.sdf ├── SAMPL8-19_micro010.mol2 ├── SAMPL8-19_micro010.pdb ├── SAMPL8-19_micro010.sdf ├── SAMPL8-19_micro011.mol2 ├── SAMPL8-19_micro011.pdb ├── SAMPL8-19_micro011.sdf ├── SAMPL8-19_micro012.mol2 ├── SAMPL8-19_micro012.pdb ├── SAMPL8-19_micro012.sdf ├── SAMPL8-19_micro013.mol2 ├── SAMPL8-19_micro013.pdb ├── SAMPL8-19_micro013.sdf ├── SAMPL8-19_micro014.mol2 ├── SAMPL8-19_micro014.pdb ├── SAMPL8-19_micro014.sdf ├── SAMPL8-19_micro015.mol2 ├── SAMPL8-19_micro015.pdb ├── SAMPL8-19_micro015.sdf ├── SAMPL8-19_micro016.mol2 ├── SAMPL8-19_micro016.pdb ├── SAMPL8-19_micro016.sdf ├── SAMPL8-19_micro017.mol2 ├── SAMPL8-19_micro017.pdb ├── SAMPL8-19_micro017.sdf ├── SAMPL8-19_micro018.mol2 ├── SAMPL8-19_micro018.pdb ├── SAMPL8-19_micro018.sdf ├── SAMPL8-19_micro019.mol2 ├── SAMPL8-19_micro019.pdb ├── SAMPL8-19_micro019.sdf ├── SAMPL8-19_micro020.mol2 ├── SAMPL8-19_micro020.pdb ├── SAMPL8-19_micro020.sdf ├── SAMPL8-19_micro021.mol2 ├── SAMPL8-19_micro021.pdb ├── SAMPL8-19_micro021.sdf ├── SAMPL8-19_micro022.mol2 ├── SAMPL8-19_micro022.pdb ├── SAMPL8-19_micro022.sdf ├── SAMPL8-19_micro023.mol2 ├── SAMPL8-19_micro023.pdb ├── SAMPL8-19_micro023.sdf ├── SAMPL8-19_micro024.mol2 ├── SAMPL8-19_micro024.pdb ├── SAMPL8-19_micro024.sdf ├── SAMPL8-19_micro025.mol2 ├── SAMPL8-19_micro025.pdb ├── SAMPL8-19_micro025.sdf ├── SAMPL8-19_microstates.csv ├── SAMPL8-1_micro000.mol2 ├── SAMPL8-1_micro000.pdb ├── SAMPL8-1_micro000.sdf ├── SAMPL8-1_micro001.mol2 ├── SAMPL8-1_micro001.pdb ├── SAMPL8-1_micro001.sdf ├── SAMPL8-1_micro002.mol2 ├── SAMPL8-1_micro002.pdb ├── SAMPL8-1_micro002.sdf ├── SAMPL8-1_micro003.mol2 ├── SAMPL8-1_micro003.pdb ├── SAMPL8-1_micro003.sdf ├── SAMPL8-1_micro004.mol2 ├── SAMPL8-1_micro004.pdb ├── SAMPL8-1_micro004.sdf ├── SAMPL8-1_micro005.mol2 ├── SAMPL8-1_micro005.pdb ├── SAMPL8-1_micro005.sdf ├── SAMPL8-1_micro006.mol2 ├── SAMPL8-1_micro006.pdb ├── SAMPL8-1_micro006.sdf ├── SAMPL8-1_micro007.mol2 ├── SAMPL8-1_micro007.pdb ├── SAMPL8-1_micro007.sdf ├── SAMPL8-1_micro008.mol2 ├── SAMPL8-1_micro008.pdb ├── SAMPL8-1_micro008.sdf ├── SAMPL8-1_micro009.mol2 ├── SAMPL8-1_micro009.pdb ├── SAMPL8-1_micro009.sdf ├── SAMPL8-1_micro010.mol2 ├── SAMPL8-1_micro010.pdb ├── SAMPL8-1_micro010.sdf ├── SAMPL8-1_microstates.csv ├── SAMPL8-2.mol2 ├── SAMPL8-2.pdb ├── SAMPL8-2.sdf ├── SAMPL8-20.mol2 ├── SAMPL8-20.pdb ├── SAMPL8-20.sdf ├── SAMPL8-20_micro000.mol2 ├── SAMPL8-20_micro000.pdb ├── SAMPL8-20_micro000.sdf ├── SAMPL8-20_micro001.mol2 ├── SAMPL8-20_micro001.pdb ├── SAMPL8-20_micro001.sdf ├── SAMPL8-20_micro002.mol2 ├── SAMPL8-20_micro002.pdb ├── SAMPL8-20_micro002.sdf ├── SAMPL8-20_micro003.mol2 ├── SAMPL8-20_micro003.pdb ├── SAMPL8-20_micro003.sdf ├── SAMPL8-20_micro004.mol2 ├── SAMPL8-20_micro004.pdb ├── SAMPL8-20_micro004.sdf ├── SAMPL8-20_micro005.mol2 ├── SAMPL8-20_micro005.pdb ├── SAMPL8-20_micro005.sdf ├── SAMPL8-20_micro006.mol2 ├── SAMPL8-20_micro006.pdb ├── SAMPL8-20_micro006.sdf ├── SAMPL8-20_micro007.mol2 ├── SAMPL8-20_micro007.pdb ├── SAMPL8-20_micro007.sdf ├── SAMPL8-20_micro008.mol2 ├── SAMPL8-20_micro008.pdb ├── SAMPL8-20_micro008.sdf ├── SAMPL8-20_micro009.mol2 ├── SAMPL8-20_micro009.pdb ├── SAMPL8-20_micro009.sdf ├── SAMPL8-20_micro010.mol2 ├── SAMPL8-20_micro010.pdb ├── SAMPL8-20_micro010.sdf ├── SAMPL8-20_micro011.mol2 ├── SAMPL8-20_micro011.pdb ├── SAMPL8-20_micro011.sdf ├── SAMPL8-20_micro012.mol2 ├── SAMPL8-20_micro012.pdb ├── SAMPL8-20_micro012.sdf ├── SAMPL8-20_micro013.mol2 ├── SAMPL8-20_micro013.pdb ├── SAMPL8-20_micro013.sdf ├── SAMPL8-20_micro014.mol2 ├── SAMPL8-20_micro014.pdb ├── SAMPL8-20_micro014.sdf ├── SAMPL8-20_micro015.mol2 ├── SAMPL8-20_micro015.pdb ├── SAMPL8-20_micro015.sdf ├── SAMPL8-20_micro016.mol2 ├── SAMPL8-20_micro016.pdb ├── SAMPL8-20_micro016.sdf ├── SAMPL8-20_micro017.mol2 ├── SAMPL8-20_micro017.pdb ├── SAMPL8-20_micro017.sdf ├── SAMPL8-20_micro018.mol2 ├── SAMPL8-20_micro018.pdb ├── SAMPL8-20_micro018.sdf ├── SAMPL8-20_micro019.mol2 ├── SAMPL8-20_micro019.pdb ├── SAMPL8-20_micro019.sdf ├── SAMPL8-20_micro020.mol2 ├── SAMPL8-20_micro020.pdb ├── SAMPL8-20_micro020.sdf ├── SAMPL8-20_micro021.mol2 ├── SAMPL8-20_micro021.pdb ├── SAMPL8-20_micro021.sdf ├── SAMPL8-20_micro022.mol2 ├── SAMPL8-20_micro022.pdb ├── SAMPL8-20_micro022.sdf ├── SAMPL8-20_micro023.mol2 ├── SAMPL8-20_micro023.pdb ├── SAMPL8-20_micro023.sdf ├── SAMPL8-20_micro024.mol2 ├── SAMPL8-20_micro024.pdb ├── SAMPL8-20_micro024.sdf ├── SAMPL8-20_micro025.mol2 ├── SAMPL8-20_micro025.pdb ├── SAMPL8-20_micro025.sdf ├── SAMPL8-20_micro026.mol2 ├── SAMPL8-20_micro026.pdb ├── SAMPL8-20_micro026.sdf ├── SAMPL8-20_micro027.mol2 ├── SAMPL8-20_micro027.pdb ├── SAMPL8-20_micro027.sdf ├── SAMPL8-20_micro028.mol2 ├── SAMPL8-20_micro028.pdb ├── SAMPL8-20_micro028.sdf ├── SAMPL8-20_microstates.csv ├── SAMPL8-21.mol2 ├── SAMPL8-21.pdb ├── SAMPL8-21.sdf ├── SAMPL8-21_micro000.mol2 ├── SAMPL8-21_micro000.pdb ├── SAMPL8-21_micro000.sdf ├── SAMPL8-21_micro001.mol2 ├── SAMPL8-21_micro001.pdb ├── SAMPL8-21_micro001.sdf ├── SAMPL8-21_micro002.mol2 ├── SAMPL8-21_micro002.pdb ├── SAMPL8-21_micro002.sdf ├── SAMPL8-21_micro003.mol2 ├── SAMPL8-21_micro003.pdb ├── SAMPL8-21_micro003.sdf ├── SAMPL8-21_micro004.mol2 ├── SAMPL8-21_micro004.pdb ├── SAMPL8-21_micro004.sdf ├── SAMPL8-21_micro005.mol2 ├── SAMPL8-21_micro005.pdb ├── SAMPL8-21_micro005.sdf ├── SAMPL8-21_micro006.mol2 ├── SAMPL8-21_micro006.pdb ├── SAMPL8-21_micro006.sdf ├── SAMPL8-21_micro007.mol2 ├── SAMPL8-21_micro007.pdb ├── SAMPL8-21_micro007.sdf ├── SAMPL8-21_micro008.mol2 ├── SAMPL8-21_micro008.pdb ├── SAMPL8-21_micro008.sdf ├── SAMPL8-21_micro009.mol2 ├── SAMPL8-21_micro009.pdb ├── SAMPL8-21_micro009.sdf ├── SAMPL8-21_micro010.mol2 ├── SAMPL8-21_micro010.pdb ├── SAMPL8-21_micro010.sdf ├── SAMPL8-21_micro011.mol2 ├── SAMPL8-21_micro011.pdb ├── SAMPL8-21_micro011.sdf ├── SAMPL8-21_micro012.mol2 ├── SAMPL8-21_micro012.pdb ├── SAMPL8-21_micro012.sdf ├── SAMPL8-21_micro013.mol2 ├── SAMPL8-21_micro013.pdb ├── SAMPL8-21_micro013.sdf ├── SAMPL8-21_micro014.mol2 ├── SAMPL8-21_micro014.pdb ├── SAMPL8-21_micro014.sdf ├── SAMPL8-21_micro015.mol2 ├── SAMPL8-21_micro015.pdb ├── SAMPL8-21_micro015.sdf ├── SAMPL8-21_micro016.mol2 ├── SAMPL8-21_micro016.pdb ├── SAMPL8-21_micro016.sdf ├── SAMPL8-21_micro017.mol2 ├── SAMPL8-21_micro017.pdb ├── SAMPL8-21_micro017.sdf ├── SAMPL8-21_micro018.mol2 ├── SAMPL8-21_micro018.pdb ├── SAMPL8-21_micro018.sdf ├── SAMPL8-21_micro019.mol2 ├── SAMPL8-21_micro019.pdb ├── SAMPL8-21_micro019.sdf ├── SAMPL8-21_micro020.mol2 ├── SAMPL8-21_micro020.pdb ├── SAMPL8-21_micro020.sdf ├── SAMPL8-21_micro021.mol2 ├── SAMPL8-21_micro021.pdb ├── SAMPL8-21_micro021.sdf ├── SAMPL8-21_micro022.mol2 ├── SAMPL8-21_micro022.pdb ├── SAMPL8-21_micro022.sdf ├── SAMPL8-21_micro023.mol2 ├── SAMPL8-21_micro023.pdb ├── SAMPL8-21_micro023.sdf ├── SAMPL8-21_micro024.mol2 ├── SAMPL8-21_micro024.pdb ├── SAMPL8-21_micro024.sdf ├── SAMPL8-21_micro025.mol2 ├── SAMPL8-21_micro025.pdb ├── SAMPL8-21_micro025.sdf ├── SAMPL8-21_micro026.mol2 ├── SAMPL8-21_micro026.pdb ├── SAMPL8-21_micro026.sdf ├── SAMPL8-21_micro027.mol2 ├── SAMPL8-21_micro027.pdb ├── SAMPL8-21_micro027.sdf ├── SAMPL8-21_micro028.mol2 ├── SAMPL8-21_micro028.pdb ├── SAMPL8-21_micro028.sdf ├── SAMPL8-21_micro029.mol2 ├── SAMPL8-21_micro029.pdb ├── SAMPL8-21_micro029.sdf ├── SAMPL8-21_microstates.csv ├── SAMPL8-22.mol2 ├── SAMPL8-22.pdb ├── SAMPL8-22.sdf ├── SAMPL8-22_micro000.mol2 ├── SAMPL8-22_micro000.pdb ├── SAMPL8-22_micro000.sdf ├── SAMPL8-22_micro001.mol2 ├── SAMPL8-22_micro001.pdb ├── SAMPL8-22_micro001.sdf ├── SAMPL8-22_micro002.mol2 ├── SAMPL8-22_micro002.pdb ├── SAMPL8-22_micro002.sdf ├── SAMPL8-22_micro003.mol2 ├── SAMPL8-22_micro003.pdb ├── SAMPL8-22_micro003.sdf ├── SAMPL8-22_microstates.csv ├── SAMPL8-23.mol2 ├── SAMPL8-23.pdb ├── SAMPL8-23.sdf ├── SAMPL8-23_micro000.mol2 ├── SAMPL8-23_micro000.pdb ├── SAMPL8-23_micro000.sdf ├── SAMPL8-23_micro001.mol2 ├── SAMPL8-23_micro001.pdb ├── SAMPL8-23_micro001.sdf ├── SAMPL8-23_micro002.mol2 ├── SAMPL8-23_micro002.pdb ├── SAMPL8-23_micro002.sdf ├── SAMPL8-23_micro003.mol2 ├── SAMPL8-23_micro003.pdb ├── SAMPL8-23_micro003.sdf ├── SAMPL8-23_micro004.mol2 ├── SAMPL8-23_micro004.pdb ├── SAMPL8-23_micro004.sdf ├── SAMPL8-23_micro005.mol2 ├── SAMPL8-23_micro005.pdb ├── SAMPL8-23_micro005.sdf ├── SAMPL8-23_micro006.mol2 ├── SAMPL8-23_micro006.pdb ├── SAMPL8-23_micro006.sdf ├── SAMPL8-23_micro007.mol2 ├── SAMPL8-23_micro007.pdb ├── SAMPL8-23_micro007.sdf ├── SAMPL8-23_microstates.csv ├── SAMPL8-2_micro000.mol2 ├── SAMPL8-2_micro000.pdb ├── SAMPL8-2_micro000.sdf ├── SAMPL8-2_micro001.mol2 ├── SAMPL8-2_micro001.pdb ├── SAMPL8-2_micro001.sdf ├── SAMPL8-2_micro002.mol2 ├── SAMPL8-2_micro002.pdb ├── SAMPL8-2_micro002.sdf ├── SAMPL8-2_micro003.mol2 ├── SAMPL8-2_micro003.pdb ├── SAMPL8-2_micro003.sdf ├── SAMPL8-2_microstates.csv ├── SAMPL8-3.mol2 ├── SAMPL8-3.pdb ├── SAMPL8-3.sdf ├── SAMPL8-3_micro000.mol2 ├── SAMPL8-3_micro000.pdb ├── SAMPL8-3_micro000.sdf ├── SAMPL8-3_micro001.mol2 ├── SAMPL8-3_micro001.pdb ├── SAMPL8-3_micro001.sdf ├── SAMPL8-3_micro002.mol2 ├── SAMPL8-3_micro002.pdb ├── SAMPL8-3_micro002.sdf ├── SAMPL8-3_micro003.mol2 ├── SAMPL8-3_micro003.pdb ├── SAMPL8-3_micro003.sdf ├── SAMPL8-3_micro004.mol2 ├── SAMPL8-3_micro004.pdb ├── SAMPL8-3_micro004.sdf ├── SAMPL8-3_micro005.mol2 ├── SAMPL8-3_micro005.pdb ├── SAMPL8-3_micro005.sdf ├── SAMPL8-3_micro006.mol2 ├── SAMPL8-3_micro006.pdb ├── SAMPL8-3_micro006.sdf ├── SAMPL8-3_micro007.mol2 ├── SAMPL8-3_micro007.pdb ├── SAMPL8-3_micro007.sdf ├── SAMPL8-3_micro008.mol2 ├── SAMPL8-3_micro008.pdb ├── SAMPL8-3_micro008.sdf ├── SAMPL8-3_micro009.mol2 ├── SAMPL8-3_micro009.pdb ├── SAMPL8-3_micro009.sdf ├── SAMPL8-3_micro010.mol2 ├── SAMPL8-3_micro010.pdb ├── SAMPL8-3_micro010.sdf ├── SAMPL8-3_micro011.mol2 ├── SAMPL8-3_micro011.pdb ├── SAMPL8-3_micro011.sdf ├── SAMPL8-3_micro012.mol2 ├── SAMPL8-3_micro012.pdb ├── SAMPL8-3_micro012.sdf ├── SAMPL8-3_micro013.mol2 ├── SAMPL8-3_micro013.pdb ├── SAMPL8-3_micro013.sdf ├── SAMPL8-3_micro014.mol2 ├── SAMPL8-3_micro014.pdb ├── SAMPL8-3_micro014.sdf ├── SAMPL8-3_micro015.mol2 ├── SAMPL8-3_micro015.pdb ├── SAMPL8-3_micro015.sdf ├── SAMPL8-3_micro016.mol2 ├── SAMPL8-3_micro016.pdb ├── SAMPL8-3_micro016.sdf ├── SAMPL8-3_micro017.mol2 ├── SAMPL8-3_micro017.pdb ├── SAMPL8-3_micro017.sdf ├── SAMPL8-3_micro018.mol2 ├── SAMPL8-3_micro018.pdb ├── SAMPL8-3_micro018.sdf ├── SAMPL8-3_micro019.mol2 ├── SAMPL8-3_micro019.pdb ├── SAMPL8-3_micro019.sdf ├── SAMPL8-3_micro020.mol2 ├── SAMPL8-3_micro020.pdb ├── SAMPL8-3_micro020.sdf ├── SAMPL8-3_micro021.mol2 ├── SAMPL8-3_micro021.pdb ├── SAMPL8-3_micro021.sdf ├── SAMPL8-3_microstates.csv ├── SAMPL8-4.mol2 ├── SAMPL8-4.pdb ├── SAMPL8-4.sdf ├── SAMPL8-4_micro000.mol2 ├── SAMPL8-4_micro000.pdb ├── SAMPL8-4_micro000.sdf ├── SAMPL8-4_micro001.mol2 ├── SAMPL8-4_micro001.pdb ├── SAMPL8-4_micro001.sdf ├── SAMPL8-4_micro002.mol2 ├── SAMPL8-4_micro002.pdb ├── SAMPL8-4_micro002.sdf ├── SAMPL8-4_micro003.mol2 ├── SAMPL8-4_micro003.pdb ├── SAMPL8-4_micro003.sdf ├── SAMPL8-4_micro004.mol2 ├── SAMPL8-4_micro004.pdb ├── SAMPL8-4_micro004.sdf ├── SAMPL8-4_micro005.mol2 ├── SAMPL8-4_micro005.pdb ├── SAMPL8-4_micro005.sdf ├── SAMPL8-4_micro006.mol2 ├── SAMPL8-4_micro006.pdb ├── SAMPL8-4_micro006.sdf ├── SAMPL8-4_micro007.mol2 ├── SAMPL8-4_micro007.pdb ├── SAMPL8-4_micro007.sdf ├── SAMPL8-4_micro008.mol2 ├── SAMPL8-4_micro008.pdb ├── SAMPL8-4_micro008.sdf ├── SAMPL8-4_micro009.mol2 ├── SAMPL8-4_micro009.pdb ├── SAMPL8-4_micro009.sdf ├── SAMPL8-4_micro010.mol2 ├── SAMPL8-4_micro010.pdb ├── SAMPL8-4_micro010.sdf ├── SAMPL8-4_microstates.csv ├── SAMPL8-5.mol2 ├── SAMPL8-5.pdb ├── SAMPL8-5.sdf ├── SAMPL8-5_micro000.mol2 ├── SAMPL8-5_micro000.pdb ├── SAMPL8-5_micro000.sdf ├── SAMPL8-5_micro001.mol2 ├── SAMPL8-5_micro001.pdb ├── SAMPL8-5_micro001.sdf ├── SAMPL8-5_micro002.mol2 ├── SAMPL8-5_micro002.pdb ├── SAMPL8-5_micro002.sdf ├── SAMPL8-5_micro003.mol2 ├── SAMPL8-5_micro003.pdb ├── SAMPL8-5_micro003.sdf ├── SAMPL8-5_micro004.mol2 ├── SAMPL8-5_micro004.pdb ├── SAMPL8-5_micro004.sdf ├── SAMPL8-5_micro005.mol2 ├── SAMPL8-5_micro005.pdb ├── SAMPL8-5_micro005.sdf ├── SAMPL8-5_micro006.mol2 ├── SAMPL8-5_micro006.pdb ├── SAMPL8-5_micro006.sdf ├── SAMPL8-5_micro007.mol2 ├── SAMPL8-5_micro007.pdb ├── SAMPL8-5_micro007.sdf ├── SAMPL8-5_microstates.csv ├── SAMPL8-6.mol2 ├── SAMPL8-6.pdb ├── SAMPL8-6.sdf ├── SAMPL8-6_micro000.mol2 ├── SAMPL8-6_micro000.pdb ├── SAMPL8-6_micro000.sdf ├── SAMPL8-6_micro001.mol2 ├── SAMPL8-6_micro001.pdb ├── SAMPL8-6_micro001.sdf ├── SAMPL8-6_micro002.mol2 ├── SAMPL8-6_micro002.pdb ├── SAMPL8-6_micro002.sdf ├── SAMPL8-6_micro003.mol2 ├── SAMPL8-6_micro003.pdb ├── SAMPL8-6_micro003.sdf ├── SAMPL8-6_micro004.mol2 ├── SAMPL8-6_micro004.pdb ├── SAMPL8-6_micro004.sdf ├── SAMPL8-6_micro005.mol2 ├── SAMPL8-6_micro005.pdb ├── SAMPL8-6_micro005.sdf ├── SAMPL8-6_micro006.mol2 ├── SAMPL8-6_micro006.pdb ├── SAMPL8-6_micro006.sdf ├── SAMPL8-6_micro007.mol2 ├── SAMPL8-6_micro007.pdb ├── SAMPL8-6_micro007.sdf ├── SAMPL8-6_micro008.mol2 ├── SAMPL8-6_micro008.pdb ├── SAMPL8-6_micro008.sdf ├── SAMPL8-6_micro009.mol2 ├── SAMPL8-6_micro009.pdb ├── SAMPL8-6_micro009.sdf ├── SAMPL8-6_microstates.csv ├── SAMPL8-7.mol2 ├── SAMPL8-7.pdb ├── SAMPL8-7.sdf ├── SAMPL8-7_micro000.mol2 ├── SAMPL8-7_micro000.pdb ├── SAMPL8-7_micro000.sdf ├── SAMPL8-7_micro001.mol2 ├── SAMPL8-7_micro001.pdb ├── SAMPL8-7_micro001.sdf ├── SAMPL8-7_micro002.mol2 ├── SAMPL8-7_micro002.pdb ├── SAMPL8-7_micro002.sdf ├── SAMPL8-7_micro003.mol2 ├── SAMPL8-7_micro003.pdb ├── SAMPL8-7_micro003.sdf ├── SAMPL8-7_micro004.mol2 ├── SAMPL8-7_micro004.pdb ├── SAMPL8-7_micro004.sdf ├── SAMPL8-7_microstates.csv ├── SAMPL8-8.mol2 ├── SAMPL8-8.pdb ├── SAMPL8-8.sdf ├── SAMPL8-8_micro000.mol2 ├── SAMPL8-8_micro000.pdb ├── SAMPL8-8_micro000.sdf ├── SAMPL8-8_micro001.mol2 ├── SAMPL8-8_micro001.pdb ├── SAMPL8-8_micro001.sdf ├── SAMPL8-8_micro002.mol2 ├── SAMPL8-8_micro002.pdb ├── SAMPL8-8_micro002.sdf ├── SAMPL8-8_microstates.csv ├── SAMPL8-9.mol2 ├── SAMPL8-9.pdb ├── SAMPL8-9.sdf ├── SAMPL8-9_micro000.mol2 ├── SAMPL8-9_micro000.pdb ├── SAMPL8-9_micro000.sdf ├── SAMPL8-9_micro001.mol2 ├── SAMPL8-9_micro001.pdb ├── SAMPL8-9_micro001.sdf ├── SAMPL8-9_micro002.mol2 ├── SAMPL8-9_micro002.pdb ├── SAMPL8-9_micro002.sdf ├── SAMPL8-9_micro003.mol2 ├── SAMPL8-9_micro003.pdb ├── SAMPL8-9_micro003.sdf ├── SAMPL8-9_micro004.mol2 ├── SAMPL8-9_micro004.pdb ├── SAMPL8-9_micro004.sdf ├── SAMPL8-9_microstates.csv ├── SAMPL8_molecule_ID_and_SMILES.csv ├── dassault_microstates │ ├── SAMPL8-10_micro000_c0.mol2 │ ├── SAMPL8-10_micro001_c0.mol2 │ ├── SAMPL8-11_micro000_c0.mol2 │ ├── SAMPL8-11_micro001_c0.mol2 │ ├── SAMPL8-11_micro002_c0.mol2 │ ├── SAMPL8-11_micro003_c0.mol2 │ ├── SAMPL8-11_micro004_c0.mol2 │ ├── SAMPL8-11_micro005_c0.mol2 │ ├── SAMPL8-12_extra001_c0.mol2 │ ├── SAMPL8-12_extra002_c0.mol2 │ ├── SAMPL8-12_extra003_c0.mol2 │ ├── SAMPL8-12_extra004_c0.mol2 │ ├── SAMPL8-12_extra005_c0.mol2 │ ├── SAMPL8-12_extra007_c0.mol2 │ ├── SAMPL8-12_extra008_c0.mol2 │ ├── SAMPL8-12_extra009_c0.mol2 │ ├── SAMPL8-12_micro000_c0.mol2 │ ├── SAMPL8-12_micro001_c0.mol2 │ ├── SAMPL8-12_micro002_c0.mol2 │ ├── SAMPL8-12_micro003_c0.mol2 │ ├── SAMPL8-13_extra001_c0.mol2 │ ├── SAMPL8-13_micro000_c0.mol2 │ ├── SAMPL8-13_micro001_c0.mol2 │ ├── SAMPL8-13_micro002_c0.mol2 │ ├── SAMPL8-14_extra001_c0.mol2 │ ├── SAMPL8-14_extra002_c0.mol2 │ ├── SAMPL8-14_extra003_c0.mol2 │ ├── SAMPL8-14_extra004_c0.mol2 │ ├── SAMPL8-14_extra005_c0.mol2 │ ├── SAMPL8-14_extra006_c0.mol2 │ ├── SAMPL8-14_extra007_c0.mol2 │ ├── SAMPL8-14_extra008_c0.mol2 │ ├── SAMPL8-14_extra009_c0.mol2 │ ├── SAMPL8-14_extra010_c0.mol2 │ ├── SAMPL8-14_micro000_c0.mol2 │ ├── SAMPL8-14_micro001_c0.mol2 │ ├── SAMPL8-14_micro002_c0.mol2 │ ├── SAMPL8-14_micro003_c0.mol2 │ ├── SAMPL8-14_micro004_c0.mol2 │ ├── SAMPL8-14_micro005_c0.mol2 │ ├── SAMPL8-14_micro007_c0.mol2 │ ├── SAMPL8-14_micro008_c0.mol2 │ ├── SAMPL8-14_micro010_c0.mol2 │ ├── SAMPL8-14_micro013_c0.mol2 │ ├── SAMPL8-14_micro017_c0.mol2 │ ├── SAMPL8-14_micro018_c0.mol2 │ ├── SAMPL8-14_micro020_c0.mol2 │ ├── SAMPL8-14_micro021_c0.mol2 │ ├── SAMPL8-14_micro022_c0.mol2 │ ├── SAMPL8-14_micro024_c0.mol2 │ ├── SAMPL8-14_micro027_c0.mol2 │ ├── SAMPL8-14_micro028_c0.mol2 │ ├── SAMPL8-14_micro029_c0.mol2 │ ├── SAMPL8-14_micro032_c0.mol2 │ ├── SAMPL8-15_micro000_c0.mol2 │ ├── SAMPL8-15_micro001_c0.mol2 │ ├── SAMPL8-15_micro002_c0.mol2 │ ├── SAMPL8-15_micro003_c0.mol2 │ ├── SAMPL8-15_micro004_c0.mol2 │ ├── SAMPL8-16_extra002_c0.mol2 │ ├── SAMPL8-16_extra003_c0.mol2 │ ├── SAMPL8-16_extra004_c0.mol2 │ ├── SAMPL8-16_extra005_c0.mol2 │ ├── SAMPL8-16_micro000_c0.mol2 │ ├── SAMPL8-16_micro004_c0.mol2 │ ├── SAMPL8-16_micro007_c0.mol2 │ ├── SAMPL8-16_micro008_c0.mol2 │ ├── SAMPL8-16_micro011_c0.mol2 │ ├── SAMPL8-17_micro000_c0.mol2 │ ├── SAMPL8-17_micro001_c0.mol2 │ ├── SAMPL8-17_micro002_c0.mol2 │ ├── SAMPL8-17_micro003_c0.mol2 │ ├── SAMPL8-17_micro004_c0.mol2 │ ├── SAMPL8-18_extra001_c0.mol2 │ ├── SAMPL8-18_micro000_c0.mol2 │ ├── SAMPL8-18_micro001_c0.mol2 │ ├── SAMPL8-18_micro002_c0.mol2 │ ├── SAMPL8-18_micro003_c0.mol2 │ ├── SAMPL8-18_micro004_c0.mol2 │ ├── SAMPL8-18_micro005_c0.mol2 │ ├── SAMPL8-19_extra001_c0.mol2 │ ├── SAMPL8-19_extra002_c0.mol2 │ ├── SAMPL8-19_extra003_c0.mol2 │ ├── SAMPL8-19_micro000_c0.mol2 │ ├── SAMPL8-19_micro002_c0.mol2 │ ├── SAMPL8-19_micro003_c0.mol2 │ ├── SAMPL8-19_micro004_c0.mol2 │ ├── SAMPL8-19_micro005_c0.mol2 │ ├── SAMPL8-19_micro006_c0.mol2 │ ├── SAMPL8-19_micro007_c0.mol2 │ ├── SAMPL8-19_micro008_c0.mol2 │ ├── SAMPL8-19_micro009_c0.mol2 │ ├── SAMPL8-19_micro010_c0.mol2 │ ├── SAMPL8-19_micro011_c0.mol2 │ ├── SAMPL8-19_micro013_c0.mol2 │ ├── SAMPL8-19_micro015_c0.mol2 │ ├── SAMPL8-19_micro017_c0.mol2 │ ├── SAMPL8-19_micro019_c0.mol2 │ ├── SAMPL8-19_micro020_c0.mol2 │ ├── SAMPL8-19_micro022_c0.mol2 │ ├── SAMPL8-19_micro024_c0.mol2 │ ├── SAMPL8-19_micro025_c0.mol2 │ ├── SAMPL8-1_extra001_c0.mol2 │ ├── SAMPL8-1_extra002_c0.mol2 │ ├── SAMPL8-1_micro000_c0.mol2 │ ├── SAMPL8-1_micro004_c0.mol2 │ ├── SAMPL8-1_micro007_c0.mol2 │ ├── SAMPL8-1_micro010_c0.mol2 │ ├── SAMPL8-20_extra001_c0.mol2 │ ├── SAMPL8-20_extra002_c0.mol2 │ ├── SAMPL8-20_extra003_c0.mol2 │ ├── SAMPL8-20_micro000_c0.mol2 │ ├── SAMPL8-20_micro001_c0.mol2 │ ├── SAMPL8-20_micro002_c0.mol2 │ ├── SAMPL8-20_micro003_c0.mol2 │ ├── SAMPL8-20_micro006_c0.mol2 │ ├── SAMPL8-20_micro011_c0.mol2 │ ├── SAMPL8-20_micro015_c0.mol2 │ ├── SAMPL8-20_micro016_c0.mol2 │ ├── SAMPL8-20_micro017_c0.mol2 │ ├── SAMPL8-20_micro018_c0.mol2 │ ├── SAMPL8-20_micro022_c0.mol2 │ ├── SAMPL8-20_micro026_c0.mol2 │ ├── SAMPL8-21_extra001_c0.mol2 │ ├── SAMPL8-21_extra002_c0.mol2 │ ├── SAMPL8-21_extra003_c0.mol2 │ ├── SAMPL8-21_extra004_c0.mol2 │ ├── SAMPL8-21_extra005_c0.mol2 │ ├── SAMPL8-21_extra006_c0.mol2 │ ├── SAMPL8-21_extra007_c0.mol2 │ ├── SAMPL8-21_extra008_c0.mol2 │ ├── SAMPL8-21_extra009_c0.mol2 │ ├── SAMPL8-21_extra010_c0.mol2 │ ├── SAMPL8-21_extra011_c0.mol2 │ ├── SAMPL8-21_extra012_c0.mol2 │ ├── SAMPL8-21_micro000_c0.mol2 │ ├── SAMPL8-21_micro004_c0.mol2 │ ├── SAMPL8-21_micro005_c0.mol2 │ ├── SAMPL8-21_micro007_c0.mol2 │ ├── SAMPL8-21_micro008_c0.mol2 │ ├── SAMPL8-21_micro009_c0.mol2 │ ├── SAMPL8-21_micro012_c0.mol2 │ ├── SAMPL8-21_micro013_c0.mol2 │ ├── SAMPL8-21_micro015_c0.mol2 │ ├── SAMPL8-21_micro016_c0.mol2 │ ├── SAMPL8-21_micro018_c0.mol2 │ ├── SAMPL8-21_micro020_c0.mol2 │ ├── SAMPL8-21_micro022_c0.mol2 │ ├── SAMPL8-21_micro023_c0.mol2 │ ├── SAMPL8-21_micro024_c0.mol2 │ ├── SAMPL8-21_micro025_c0.mol2 │ ├── SAMPL8-21_micro026_c0.mol2 │ ├── SAMPL8-21_micro027_c0.mol2 │ ├── SAMPL8-21_micro028_c0.mol2 │ ├── SAMPL8-21_micro029_c0.mol2 │ ├── SAMPL8-22_extra001_c0.mol2 │ ├── SAMPL8-22_extra002_c0.mol2 │ ├── SAMPL8-22_extra003_c0.mol2 │ ├── SAMPL8-22_extra004_c0.mol2 │ ├── SAMPL8-22_micro000_c0.mol2 │ ├── SAMPL8-22_micro001_c0.mol2 │ ├── SAMPL8-22_micro002_c0.mol2 │ ├── SAMPL8-22_micro003_c0.mol2 │ ├── SAMPL8-23_micro000_c0.mol2 │ ├── SAMPL8-23_micro002_c0.mol2 │ ├── SAMPL8-23_micro003_c0.mol2 │ ├── SAMPL8-23_micro005_c0.mol2 │ ├── SAMPL8-23_micro006_c0.mol2 │ ├── SAMPL8-23_micro007_c0.mol2 │ ├── SAMPL8-2_micro000_c0.mol2 │ ├── SAMPL8-2_micro001_c0.mol2 │ ├── SAMPL8-2_micro002_c0.mol2 │ ├── SAMPL8-3_extra001_c0.mol2 │ ├── SAMPL8-3_extra002_c0.mol2 │ ├── SAMPL8-3_extra003_c0.mol2 │ ├── SAMPL8-3_micro000_c0.mol2 │ ├── SAMPL8-3_micro006_c0.mol2 │ ├── SAMPL8-3_micro010_c0.mol2 │ ├── SAMPL8-3_micro013_c0.mol2 │ ├── SAMPL8-3_micro016_c0.mol2 │ ├── SAMPL8-4_extra001_c0.mol2 │ ├── SAMPL8-4_extra002_c0.mol2 │ ├── SAMPL8-4_micro000_c0.mol2 │ ├── SAMPL8-4_micro001_c0.mol2 │ ├── SAMPL8-4_micro002_c0.mol2 │ ├── SAMPL8-4_micro003_c0.mol2 │ ├── SAMPL8-4_micro005_c0.mol2 │ ├── SAMPL8-4_micro008_c0.mol2 │ ├── SAMPL8-4_micro010_c0.mol2 │ ├── SAMPL8-5_micro000_c0.mol2 │ ├── SAMPL8-5_micro001_c0.mol2 │ ├── SAMPL8-5_micro003_c0.mol2 │ ├── SAMPL8-5_micro005_c0.mol2 │ ├── SAMPL8-5_micro006_c0.mol2 │ ├── SAMPL8-5_micro007_c0.mol2 │ ├── SAMPL8-6_micro000_c0.mol2 │ ├── SAMPL8-6_micro001_c0.mol2 │ ├── SAMPL8-6_micro003_c0.mol2 │ ├── SAMPL8-6_micro007_c0.mol2 │ ├── SAMPL8-6_micro009_c0.mol2 │ ├── SAMPL8-7_micro000_c0.mol2 │ ├── SAMPL8-7_micro001_c0.mol2 │ ├── SAMPL8-7_micro002_c0.mol2 │ ├── SAMPL8-7_micro003_c0.mol2 │ ├── SAMPL8-7_micro004_c0.mol2 │ ├── SAMPL8-8_micro000_c0.mol2 │ ├── SAMPL8-8_micro001_c0.mol2 │ ├── SAMPL8-8_micro002_c0.mol2 │ ├── SAMPL8-9_micro000_c0.mol2 │ ├── SAMPL8-9_micro001_c0.mol2 │ ├── SAMPL8-9_micro002_c0.mol2 │ ├── SAMPL8-9_micro003_c0.mol2 │ └── SAMPL8-9_micro004_c0.mol2 ├── dortmund_microstates │ ├── SAMPL8-1 │ │ └── extra001 │ │ │ └── mmopt.mol2 │ ├── SAMPL8-12 │ │ ├── extra001 │ │ │ └── mmopt.mol2 │ │ ├── extra002 │ │ │ └── mmopt.mol2 │ │ ├── extra003 │ │ │ └── mmopt.mol2 │ │ ├── extra004 │ │ │ └── mmopt.mol2 │ │ ├── extra005 │ │ │ └── mmopt.mol2 │ │ └── extra006 │ │ │ └── mmopt.mol2 │ ├── SAMPL8-14 │ │ ├── extra001 │ │ │ └── mmopt.mol2 │ │ ├── extra002 │ │ │ └── mmopt.mol2 │ │ ├── extra003 │ │ │ └── mmopt.mol2 │ │ ├── extra004 │ │ │ └── mmopt.mol2 │ │ ├── extra005 │ │ │ └── mmopt.mol2 │ │ ├── extra006 │ │ │ └── mmopt.mol2 │ │ ├── extra007 │ │ │ └── mmopt.mol2 │ │ ├── extra008 │ │ │ └── mmopt.mol2 │ │ ├── extra009 │ │ │ └── mmopt.mol2 │ │ ├── extra010 │ │ │ └── mmopt.mol2 │ │ ├── extra011 │ │ │ └── mmopt.mol2 │ │ └── extra012 │ │ │ └── mmopt.mol2 │ ├── SAMPL8-21 │ │ ├── extra001 │ │ │ └── mmopt.mol2 │ │ ├── extra002 │ │ │ └── mmopt.mol2 │ │ ├── extra003 │ │ │ └── mmopt.mol2 │ │ ├── extra004 │ │ │ └── mmopt.mol2 │ │ ├── extra005 │ │ │ └── mmopt.mol2 │ │ ├── extra006 │ │ │ └── mmopt.mol2 │ │ ├── extra007 │ │ │ └── mmopt.mol2 │ │ ├── extra008 │ │ │ └── mmopt.mol2 │ │ ├── extra009 │ │ │ └── mmopt.mol2 │ │ ├── extra010 │ │ │ └── mmopt.mol2 │ │ └── extra011 │ │ │ └── mmopt.mol2 │ ├── SAMPL8-22 │ │ ├── extra001 │ │ │ └── mmopt.mol2 │ │ ├── extra002 │ │ │ └── mmopt.mol2 │ │ ├── extra003 │ │ │ └── mmopt.mol2 │ │ ├── extra004 │ │ │ └── mmopt.mol2 │ │ └── extra005 │ │ │ └── mmopt.mol2 │ └── SAMPL8-3 │ │ └── extra001 │ │ └── mmopt.mol2 └── make_mol2_sdf_pdb_files.ipynb ├── pKa ├── README.md ├── SAMPL8-pKa-user-map.csv ├── example_submission_file │ ├── PKA_submission.csv │ └── example_submission.csv ├── experimental_pKas.csv ├── macrostate_analysis │ ├── README.md │ ├── Titration_Curves.pdf │ ├── functions_pKa_macrostate_analysis.py │ ├── pKa_macrostate_analysis_popular_transitions.py │ ├── pKa_macrostate_analysis_selected_transitions.py │ ├── popular_transitions_analysis │ │ ├── README.md │ │ ├── analysis_outputs_all │ │ │ ├── Correlation_Plots │ │ │ │ ├── Correlation_statistics.csv │ │ │ │ ├── PKA_ECRISMCorr_plot.pdf │ │ │ │ ├── pKa-3DS-1Corr_plot.pdf │ │ │ │ ├── pKa-3DS-2Corr_plot.pdf │ │ │ │ ├── pKa-3DS-3Corr_plot.pdf │ │ │ │ ├── pKa-RobertRaddi_AdaBoostCorr_plot.pdf │ │ │ │ ├── pKa-RobertRaddi_DeepGPCorr_plot.pdf │ │ │ │ ├── pKa-RobertRaddi_RFCorr_plot.pdf │ │ │ │ ├── pKa-RobertRaddi_XGBoostCorr_plot.pdf │ │ │ │ ├── pKa-ZhiyiWu-1Corr_plot.pdf │ │ │ │ ├── pKa_ChemaxonCorr_plot.pdf │ │ │ │ ├── pKa_SabatinoRodriguezPaluch_uESECorr_plot.pdf │ │ │ │ └── pKa_SabatinoRodriguezPaluch_uESE_extraCorr_plot.pdf │ │ │ ├── Error_statistics.csv │ │ │ ├── README.md │ │ │ ├── abs_error_bymethod_plot.pdf │ │ │ ├── abs_error_bymol_plot.pdf │ │ │ ├── macrostate_pKa_data.csv │ │ │ ├── mean_abs_error_plot.pdf │ │ │ ├── mean_error_plot.pdf │ │ │ ├── popular_transitions_pKa_data.csv │ │ │ └── rmse_plot.pdf │ │ └── analysis_outputs_ranked │ │ │ ├── Correlation_Plots │ │ │ ├── Correlation_statistics.csv │ │ │ ├── PKA_ECRISMCorr_plot.pdf │ │ │ ├── pKa-3DS-1Corr_plot.pdf │ │ │ ├── pKa-RobertRaddi_DeepGPCorr_plot.pdf │ │ │ ├── pKa-ZhiyiWu-1Corr_plot.pdf │ │ │ ├── pKa_ChemaxonCorr_plot.pdf │ │ │ └── pKa_SabatinoRodriguezPaluch_uESE_extraCorr_plot.pdf │ │ │ ├── Error_statistics.csv │ │ │ ├── README.md │ │ │ ├── abs_error_bymethod_plot.pdf │ │ │ ├── abs_error_bymol_plot.pdf │ │ │ ├── macrostate_pKa_data.csv │ │ │ ├── mean_abs_error_plot.pdf │ │ │ ├── mean_error_plot.pdf │ │ │ ├── popular_transitions_pKa_data.csv │ │ │ └── rmse_plot.pdf │ ├── selected_transitions.csv │ ├── selected_transitions_analysis │ │ ├── README.md │ │ ├── analysis_outputs_all │ │ │ ├── Correlation_Plots │ │ │ │ ├── Correlation_statistics.csv │ │ │ │ ├── PKA_ECRISMCorr_plot.pdf │ │ │ │ ├── pKa-3DS-1Corr_plot.pdf │ │ │ │ ├── pKa-3DS-2Corr_plot.pdf │ │ │ │ ├── pKa-3DS-3Corr_plot.pdf │ │ │ │ ├── pKa-RobertRaddi_AdaBoostCorr_plot.pdf │ │ │ │ ├── pKa-RobertRaddi_DeepGPCorr_plot.pdf │ │ │ │ ├── pKa-RobertRaddi_RFCorr_plot.pdf │ │ │ │ ├── pKa-RobertRaddi_XGBoostCorr_plot.pdf │ │ │ │ ├── pKa-ZhiyiWu-1Corr_plot.pdf │ │ │ │ ├── pKa_ChemaxonCorr_plot.pdf │ │ │ │ ├── pKa_SabatinoRodriguezPaluch_uESECorr_plot.pdf │ │ │ │ └── pKa_SabatinoRodriguezPaluch_uESE_extraCorr_plot.pdf │ │ │ ├── Error_statistics.csv │ │ │ ├── abs_error_bymethod_plot.pdf │ │ │ ├── abs_error_bymol_plot.pdf │ │ │ ├── macrostate_pKa_data.csv │ │ │ ├── mean_abs_error_plot.pdf │ │ │ ├── mean_error_plot.pdf │ │ │ ├── popular_transitions_pKa_data.csv │ │ │ └── rmse_plot.pdf │ │ └── analysis_outputs_ranked │ │ │ ├── Correlation_Plots │ │ │ ├── Correlation_statistics.csv │ │ │ ├── PKA_ECRISMCorr_plot.pdf │ │ │ ├── pKa-3DS-1Corr_plot.pdf │ │ │ ├── pKa-RobertRaddi_DeepGPCorr_plot.pdf │ │ │ ├── pKa-ZhiyiWu-1Corr_plot.pdf │ │ │ ├── pKa_ChemaxonCorr_plot.pdf │ │ │ └── pKa_SabatinoRodriguezPaluch_uESE_extraCorr_plot.pdf │ │ │ ├── Error_statistics.csv │ │ │ ├── abs_error_bymethod_plot.pdf │ │ │ ├── abs_error_bymol_plot.pdf │ │ │ ├── macrostate_pKa_data.csv │ │ │ ├── mean_abs_error_plot.pdf │ │ │ ├── mean_error_plot.pdf │ │ │ ├── popular_transitions_pKa_data.csv │ │ │ └── rmse_plot.pdf │ ├── titration_curve_plots │ │ ├── PKA_ECRISM:SAMPL8-1.pdf │ │ ├── PKA_ECRISM:SAMPL8-10.pdf │ │ ├── PKA_ECRISM:SAMPL8-12.pdf │ │ ├── PKA_ECRISM:SAMPL8-14.pdf │ │ ├── PKA_ECRISM:SAMPL8-15.pdf │ │ ├── PKA_ECRISM:SAMPL8-16.pdf │ │ ├── PKA_ECRISM:SAMPL8-17.pdf │ │ ├── PKA_ECRISM:SAMPL8-18.pdf │ │ ├── PKA_ECRISM:SAMPL8-19.pdf │ │ ├── PKA_ECRISM:SAMPL8-2.pdf │ │ ├── PKA_ECRISM:SAMPL8-20.pdf │ │ ├── PKA_ECRISM:SAMPL8-21.pdf │ │ ├── PKA_ECRISM:SAMPL8-22.pdf │ │ ├── PKA_ECRISM:SAMPL8-23.pdf │ │ ├── PKA_ECRISM:SAMPL8-3.pdf │ │ ├── PKA_ECRISM:SAMPL8-4.pdf │ │ ├── PKA_ECRISM:SAMPL8-5.pdf │ │ ├── PKA_ECRISM:SAMPL8-6.pdf │ │ ├── PKA_ECRISM:SAMPL8-7.pdf │ │ ├── PKA_ECRISM:SAMPL8-8.pdf │ │ ├── PKA_ECRISM:SAMPL8-9.pdf │ │ ├── macro_pKas_data.csv │ │ ├── pKa-3DS-1:SAMPL8-1.pdf │ │ ├── pKa-3DS-1:SAMPL8-10.pdf │ │ ├── pKa-3DS-1:SAMPL8-12.pdf │ │ ├── pKa-3DS-1:SAMPL8-14.pdf │ │ ├── pKa-3DS-1:SAMPL8-15.pdf │ │ ├── pKa-3DS-1:SAMPL8-16.pdf │ │ ├── pKa-3DS-1:SAMPL8-17.pdf │ │ ├── pKa-3DS-1:SAMPL8-18.pdf │ │ ├── pKa-3DS-1:SAMPL8-19.pdf │ │ ├── pKa-3DS-1:SAMPL8-2.pdf │ │ ├── pKa-3DS-1:SAMPL8-20.pdf │ │ ├── pKa-3DS-1:SAMPL8-21.pdf │ │ ├── pKa-3DS-1:SAMPL8-22.pdf │ │ ├── pKa-3DS-1:SAMPL8-23.pdf │ │ ├── pKa-3DS-1:SAMPL8-3.pdf │ │ ├── pKa-3DS-1:SAMPL8-4.pdf │ │ ├── pKa-3DS-1:SAMPL8-5.pdf │ │ ├── pKa-3DS-1:SAMPL8-6.pdf │ │ ├── pKa-3DS-1:SAMPL8-7.pdf │ │ ├── pKa-3DS-1:SAMPL8-8.pdf │ │ ├── pKa-3DS-1:SAMPL8-9.pdf │ │ ├── pKa-3DS-2:SAMPL8-1.pdf │ │ ├── pKa-3DS-2:SAMPL8-10.pdf │ │ ├── pKa-3DS-2:SAMPL8-12.pdf │ │ ├── pKa-3DS-2:SAMPL8-14.pdf │ │ ├── pKa-3DS-2:SAMPL8-15.pdf │ │ ├── pKa-3DS-2:SAMPL8-16.pdf │ │ ├── pKa-3DS-2:SAMPL8-17.pdf │ │ ├── pKa-3DS-2:SAMPL8-18.pdf │ │ ├── pKa-3DS-2:SAMPL8-19.pdf │ │ ├── pKa-3DS-2:SAMPL8-2.pdf │ │ ├── pKa-3DS-2:SAMPL8-20.pdf │ │ ├── pKa-3DS-2:SAMPL8-21.pdf │ │ ├── pKa-3DS-2:SAMPL8-22.pdf │ │ ├── pKa-3DS-2:SAMPL8-23.pdf │ │ ├── pKa-3DS-2:SAMPL8-3.pdf │ │ ├── pKa-3DS-2:SAMPL8-4.pdf │ │ ├── pKa-3DS-2:SAMPL8-5.pdf │ │ ├── pKa-3DS-2:SAMPL8-6.pdf │ │ ├── pKa-3DS-2:SAMPL8-7.pdf │ │ ├── pKa-3DS-2:SAMPL8-8.pdf │ │ ├── pKa-3DS-2:SAMPL8-9.pdf │ │ ├── pKa-3DS-3:SAMPL8-1.pdf │ │ ├── pKa-3DS-3:SAMPL8-10.pdf │ │ ├── pKa-3DS-3:SAMPL8-12.pdf │ │ ├── pKa-3DS-3:SAMPL8-14.pdf │ │ ├── pKa-3DS-3:SAMPL8-15.pdf │ │ ├── pKa-3DS-3:SAMPL8-16.pdf │ │ ├── pKa-3DS-3:SAMPL8-17.pdf │ │ ├── pKa-3DS-3:SAMPL8-18.pdf │ │ ├── pKa-3DS-3:SAMPL8-19.pdf │ │ ├── pKa-3DS-3:SAMPL8-2.pdf │ │ ├── pKa-3DS-3:SAMPL8-20.pdf │ │ ├── pKa-3DS-3:SAMPL8-21.pdf │ │ ├── pKa-3DS-3:SAMPL8-22.pdf │ │ ├── pKa-3DS-3:SAMPL8-23.pdf │ │ ├── pKa-3DS-3:SAMPL8-3.pdf │ │ ├── pKa-3DS-3:SAMPL8-4.pdf │ │ ├── pKa-3DS-3:SAMPL8-5.pdf │ │ ├── pKa-3DS-3:SAMPL8-6.pdf │ │ ├── pKa-3DS-3:SAMPL8-7.pdf │ │ ├── pKa-3DS-3:SAMPL8-8.pdf │ │ ├── pKa-3DS-3:SAMPL8-9.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-1.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-10.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-12.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-14.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-15.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-16.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-17.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-18.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-19.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-2.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-20.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-21.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-22.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-23.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-3.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-4.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-5.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-6.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-7.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-8.pdf │ │ ├── pKa-RobertRaddi_AdaBoost:SAMPL8-9.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-1.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-10.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-12.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-14.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-15.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-16.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-17.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-18.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-19.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-2.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-20.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-21.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-22.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-23.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-3.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-4.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-5.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-6.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-7.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-8.pdf │ │ ├── pKa-RobertRaddi_DeepGP:SAMPL8-9.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-1.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-10.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-12.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-14.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-15.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-16.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-17.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-18.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-19.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-2.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-20.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-21.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-22.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-23.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-3.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-4.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-5.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-6.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-7.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-8.pdf │ │ ├── pKa-RobertRaddi_RF:SAMPL8-9.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-1.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-10.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-12.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-14.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-15.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-16.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-17.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-18.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-19.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-2.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-20.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-21.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-22.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-23.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-3.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-4.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-5.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-6.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-7.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-8.pdf │ │ ├── pKa-RobertRaddi_XGBoost:SAMPL8-9.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-1.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-10.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-12.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-14.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-15.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-16.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-17.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-18.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-19.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-2.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-20.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-21.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-22.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-23.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-3.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-4.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-5.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-6.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-7.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-8.pdf │ │ ├── pKa-ZhiyiWu-1:SAMPL8-9.pdf │ │ ├── pKa_Chemaxon:SAMPL8-1.pdf │ │ ├── pKa_Chemaxon:SAMPL8-10.pdf │ │ ├── pKa_Chemaxon:SAMPL8-12.pdf │ │ ├── pKa_Chemaxon:SAMPL8-14.pdf │ │ ├── pKa_Chemaxon:SAMPL8-15.pdf │ │ ├── pKa_Chemaxon:SAMPL8-16.pdf │ │ ├── pKa_Chemaxon:SAMPL8-17.pdf │ │ ├── pKa_Chemaxon:SAMPL8-18.pdf │ │ ├── pKa_Chemaxon:SAMPL8-19.pdf │ │ ├── pKa_Chemaxon:SAMPL8-2.pdf │ │ ├── pKa_Chemaxon:SAMPL8-20.pdf │ │ ├── pKa_Chemaxon:SAMPL8-21.pdf │ │ ├── pKa_Chemaxon:SAMPL8-22.pdf │ │ ├── pKa_Chemaxon:SAMPL8-23.pdf │ │ ├── pKa_Chemaxon:SAMPL8-3.pdf │ │ ├── pKa_Chemaxon:SAMPL8-4.pdf │ │ ├── pKa_Chemaxon:SAMPL8-5.pdf │ │ ├── pKa_Chemaxon:SAMPL8-6.pdf │ │ ├── pKa_Chemaxon:SAMPL8-7.pdf │ │ ├── pKa_Chemaxon:SAMPL8-8.pdf │ │ ├── pKa_Chemaxon:SAMPL8-9.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-1.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-10.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-12.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-14.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-15.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-16.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-17.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-18.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-19.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-2.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-20.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-21.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-22.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-23.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-3.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-4.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-5.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-6.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-7.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-8.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE:SAMPL8-9.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-1.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-10.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-12.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-14.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-15.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-16.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-17.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-18.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-19.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-2.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-20.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-21.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-22.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-23.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-3.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-4.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-5.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-6.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-7.pdf │ │ ├── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-8.pdf │ │ └── pKa_SabatinoRodriguezPaluch_uESE_extra:SAMPL8-9.pdf │ └── titration_curves.py ├── pKa_challenge_instructions.md ├── relative_microstate_free_energy_predictions │ ├── PKA_ECRISM.csv │ ├── README.md │ ├── pKa-3DS-1.csv │ ├── pKa-3DS-2.csv │ ├── pKa-3DS-3.csv │ ├── pKa-RobertRaddi_AdaBoost.csv │ ├── pKa-RobertRaddi_DeepGP.csv │ ├── pKa-RobertRaddi_RF.csv │ ├── pKa-RobertRaddi_XGBoost.csv │ ├── pKa-ZhiyiWu-1.csv │ ├── pKa_Chemaxon.csv │ ├── pKa_SabatinoRodriguezPaluch_uESE.csv │ └── pKa_SabatinoRodriguezPaluch_uESE_extra.csv ├── submission_template_file │ └── pKa_prediction_template.csv └── submissions │ ├── PKA_ECRISM.csv │ ├── README.md │ ├── pKa-3DS-1.csv │ ├── pKa-3DS-2.csv │ ├── pKa-3DS-3.csv │ ├── pKa-RobertRaddi_AdaBoost.csv │ ├── pKa-RobertRaddi_DeepGP.csv │ ├── pKa-RobertRaddi_RF.csv │ ├── pKa-RobertRaddi_XGBoost.csv │ ├── pKa-ZhiyiWu-1.csv │ ├── pKa_Chemaxon.csv │ ├── pKa_SabatinoRodriguezPaluch_uESE.csv │ └── pKa_SabatinoRodriguezPaluch_uESE_extra.csv └── source_data ├── compounds.pdf ├── compounds.pptx └── ~$compounds.pptx /.idea/.gitignore: -------------------------------------------------------------------------------- 1 | # Default ignored files 2 | /shelf/ 3 | /workspace.xml 4 | # Editor-based HTTP Client requests 5 | /httpRequests/ 6 | # Datasource local storage ignored files 7 | /dataSources/ 8 | /dataSources.local.xml 9 | -------------------------------------------------------------------------------- /.idea/inspectionProfiles/profiles_settings.xml: 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