diff --git a/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-1.csv b/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-1.csv index a239708..42ea7df 100644 --- a/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-1.csv +++ b/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-1.csv @@ -63,7 +63,7 @@ Participant organization: TU Dortmund University Name: -EC_RISM_logDexp +EC-RISM_logDexp Compute time: diff --git a/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-2.csv b/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-2.csv index 9a65844..b1032a7 100644 --- a/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-2.csv +++ b/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-2.csv @@ -63,7 +63,7 @@ Participant organization: TU Dortmund University Name: -EC_RISM_logD +EC-RISM_logD Compute time: diff --git a/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-3.csv b/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-3.csv index 0e1af05..f991b91 100644 --- a/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-3.csv +++ b/physical_properties/logD/analysis/Submissions_edited/logD-ECRISM-3.csv @@ -63,7 +63,7 @@ Participant organization: TU Dortmund University Name: -EC_RISM_logP +EC-RISM_logP Compute time: diff --git a/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_ranked.csv b/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_ranked.csv index 44141a6..9b6128a 100644 --- a/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_ranked.csv +++ b/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_ranked.csv @@ -106,7 +106,7 @@ ETH Zurich # The name must not exceed 40 characters. # The 'Name:' keyword is required as shown here. Name: -Molecular Dynamics Fingerprints (MDFPs) +MD Fingerprints (MDFPs) # # diff --git a/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked1.csv b/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked1.csv index 218c0f3..b8645fd 100644 --- a/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked1.csv +++ b/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked1.csv @@ -107,7 +107,7 @@ ETH Zurich # The name must not exceed 40 characters. # The 'Name:' keyword is required as shown here. Name: -Molecular Dynamics Fingerprints (MDFPs) +MD Fingerprints (MDFPs) # # diff --git a/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked2.csv b/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked2.csv index 7a1c9c0..c67d33e 100644 --- a/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked2.csv +++ b/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked2.csv @@ -106,7 +106,7 @@ ETH Zurich # The name must not exceed 40 characters. # The 'Name:' keyword is required as shown here. Name: -Molecular Dynamics Fingerprints (MDFPs) +MD Fingerprints (MDFPs) # # diff --git a/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked3.csv b/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked3.csv index 45f3fbd..6af0c32 100644 --- a/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked3.csv +++ b/physical_properties/logD/analysis/Submissions_edited/logD_SAMPL8_ShuzheWang_unranked3.csv @@ -106,7 +106,7 @@ ETH Zurich # The name must not exceed 40 characters. # The 'Name:' keyword is required as shown here. Name: -Molecular Dynamics Fingerprints (MDFPs) +MD Fingerprints (MDFPs) # # diff --git a/physical_properties/logD/analysis/analysis_all/Performance_stats_by_solvent_combo/Error_plots/Absolute_Errors_Cyclohexane-DMF.pdf b/physical_properties/logD/analysis/analysis_all/Performance_stats_by_solvent_combo/Error_plots/Absolute_Errors_Cyclohexane-DMF.pdf index a620b57..6f6d38e 100644 Binary files a/physical_properties/logD/analysis/analysis_all/Performance_stats_by_solvent_combo/Error_plots/Absolute_Errors_Cyclohexane-DMF.pdf and b/physical_properties/logD/analysis/analysis_all/Performance_stats_by_solvent_combo/Error_plots/Absolute_Errors_Cyclohexane-DMF.pdf differ diff --git a/physical_properties/logD/analysis/analysis_all/Performance_stats_by_solvent_combo/Error_plots/Absolute_Errors_Cyclohexane-water.pdf b/physical_properties/logD/analysis/analysis_all/Performance_stats_by_solvent_combo/Error_plots/Absolute_Errors_Cyclohexane-water.pdf index db11efb..80bcdeb 100644 Binary files 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b/physical_properties/logD/analysis/analysis_all/Performance_stats_by_submission/Error_plots/Absolute_error_all_combo_by_solvent_combo.pdf index 37d61b4..2f887f5 100644 Binary files a/physical_properties/logD/analysis/analysis_all/Performance_stats_by_submission/Error_plots/Absolute_error_all_combo_by_solvent_combo.pdf and b/physical_properties/logD/analysis/analysis_all/Performance_stats_by_submission/Error_plots/Absolute_error_all_combo_by_solvent_combo.pdf differ diff --git a/physical_properties/logD/analysis/analysis_all/logD_all_combos_dataset.csv b/physical_properties/logD/analysis/analysis_all/logD_all_combos_dataset.csv index aac5d9e..2bde3b1 100644 --- a/physical_properties/logD/analysis/analysis_all/logD_all_combos_dataset.csv +++ b/physical_properties/logD/analysis/analysis_all/logD_all_combos_dataset.csv @@ -1,133 +1,133 @@ ,Molecule ID,Solvent-Combo,Method Name,Method Category,File Name,Predicted logD,Experimental logD,Absolute Error -0,SAMPL8-16,Cyclohexane-DMF,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.67,-1.3,0.63 -1,SAMPL8-6,Cyclohexane-DMF,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.43,0.0,0.43 -2,SAMPL8-1,Cyclohexane-DMF,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.37,-0.7,1.0699999999999998 -3,SAMPL8-16,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.89,-1.2,3.09 -4,SAMPL8-10,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.19,-0.9,1.09 -5,SAMPL8-6,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.71,-0.2,1.91 -6,SAMPL8-5,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.95,0.0,1.95 -7,SAMPL8-1,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,2.46,0.1,2.36 -8,SAMPL8-17,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-3.09,-0.8,2.29 -9,SAMPL8-16,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.99,-0.3,1.29 -10,SAMPL8-14,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-1.41,0.1,1.51 -11,SAMPL8-12,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-1.04,-0.4,0.64 -12,SAMPL8-10,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-1.02,0.0,1.02 -13,SAMPL8-9,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-1.28,0.4,1.6800000000000002 -14,SAMPL8-7,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-3.07,-0.4,2.67 -15,SAMPL8-6,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.23,-0.5,0.73 -16,SAMPL8-5,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.03,-0.4,1.4300000000000002 -17,SAMPL8-3,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-4.59,-0.6,3.9899999999999998 -18,SAMPL8-1,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.6,-0.2,1.8 -19,SAMPL8-10,Heptane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.02,-1.0,2.02 -20,SAMPL8-5,Heptane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.87,-1.2,3.0700000000000003 -21,SAMPL8-16,Heptane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.1,-1.0,4.1 -22,SAMPL8-1,Heptane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.0,0.0,3.0 -23,SAMPL8-16,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.34,-0.5,3.84 -24,SAMPL8-14,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.04,-0.8,1.84 -25,SAMPL8-12,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.45,-1.4,2.8499999999999996 -26,SAMPL8-10,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.95,0.1,1.8499999999999999 -27,SAMPL8-9,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.34,-0.8,4.14 -28,SAMPL8-6,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,2.92,-0.1,3.02 -29,SAMPL8-5,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,2.89,0.1,2.79 -30,SAMPL8-3,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.83,-0.8,1.63 -31,SAMPL8-17,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.08,-1.4,2.48 -32,SAMPL8-1,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.41,0.3,3.1100000000000003 -33,SAMPL8-5,Cyclohexane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.68,-1.1,0.42000000000000004 -34,SAMPL8-16,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,2.09,-0.4,2.4899999999999998 -35,SAMPL8-14,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.42,-1.0,0.5800000000000001 -36,SAMPL8-12,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.57,-0.7,1.27 -37,SAMPL8-10,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.49,-0.6,1.0899999999999999 -38,SAMPL8-9,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.4,-0.1,0.30000000000000004 -39,SAMPL8-7,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.49,-1.3,0.81 -40,SAMPL8-6,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.72,-0.4,1.12 -41,SAMPL8-5,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.3,-0.5,1.8 -42,SAMPL8-1,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.29,0.8,0.49 -43,SAMPL8-16,Cyclohexane-DMF,EC_RISM_logP,Physical (QM),logD-ECRISM-3,0.4,-1.3,1.7000000000000002 -44,SAMPL8-6,Cyclohexane-DMF,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.79,0.0,2.79 -45,SAMPL8-1,Cyclohexane-DMF,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.56,-0.7,4.26 -46,SAMPL8-16,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.96,-1.2,4.16 -47,SAMPL8-10,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.43,-0.9,5.33 -48,SAMPL8-6,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.92,-0.2,5.12 -49,SAMPL8-5,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.88,0.0,4.88 -50,SAMPL8-1,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,5.65,0.1,5.550000000000001 -51,SAMPL8-17,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,-1.27,-0.8,0.47 -52,SAMPL8-16,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.06,-0.3,2.36 -53,SAMPL8-14,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,0.96,0.1,0.86 -54,SAMPL8-12,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,0.88,-0.4,1.28 -55,SAMPL8-10,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.21,0.0,3.21 -56,SAMPL8-9,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,1.4,0.4,0.9999999999999999 -57,SAMPL8-7,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,-1.87,-0.4,1.4700000000000002 -58,SAMPL8-6,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.45,-0.5,3.95 -59,SAMPL8-5,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.96,-0.4,4.36 -60,SAMPL8-3,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,-0.9,-0.6,0.30000000000000004 -61,SAMPL8-1,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.8,-0.2,5.0 -62,SAMPL8-10,Heptane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,5.26,-1.0,6.26 -63,SAMPL8-5,Heptane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.8,-1.2,6.0 -64,SAMPL8-16,Heptane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.16,-1.0,5.16 -65,SAMPL8-1,Heptane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.2,0.0,6.2 -66,SAMPL8-16,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.41,-0.5,4.91 -67,SAMPL8-14,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.41,-0.8,4.21 -68,SAMPL8-12,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.37,-1.4,4.77 -69,SAMPL8-10,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.19,0.1,6.090000000000001 -70,SAMPL8-9,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.02,-0.8,6.819999999999999 -71,SAMPL8-6,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.14,-0.1,6.239999999999999 -72,SAMPL8-5,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,5.82,0.1,5.720000000000001 -73,SAMPL8-3,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.52,-0.8,5.319999999999999 -74,SAMPL8-17,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.91,-1.4,4.3100000000000005 -75,SAMPL8-1,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.61,0.3,6.3100000000000005 -76,SAMPL8-5,Cyclohexane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.25,-1.1,3.35 -77,SAMPL8-16,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.16,-0.4,3.56 -78,SAMPL8-14,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,1.95,-1.0,2.95 -79,SAMPL8-12,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.49,-0.7,3.1900000000000004 -80,SAMPL8-10,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.73,-0.6,5.33 -81,SAMPL8-9,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.28,-0.1,2.38 -82,SAMPL8-7,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,0.71,-1.3,2.01 -83,SAMPL8-6,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.94,-0.4,4.34 -84,SAMPL8-5,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.22,-0.5,4.72 -85,SAMPL8-1,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.49,0.8,3.6900000000000004 -86,SAMPL8-16,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.7,-1.3,0.3999999999999999 -87,SAMPL8-6,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.04,0.0,1.04 -88,SAMPL8-1,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.57,-0.7,1.27 -89,SAMPL8-16,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.86,-1.2,2.06 -90,SAMPL8-10,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.28,-0.9,0.62 -91,SAMPL8-6,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.09,-0.2,1.29 -92,SAMPL8-5,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.8,0.0,0.8 -93,SAMPL8-1,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.66,0.1,2.56 -94,SAMPL8-17,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.85,-0.8,4.05 -95,SAMPL8-16,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.04,-0.3,0.26 -96,SAMPL8-14,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.31,0.1,3.41 -97,SAMPL8-12,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.1,-0.4,2.7 -98,SAMPL8-10,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.5,0.0,1.5 -99,SAMPL8-9,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.68,0.4,2.08 -100,SAMPL8-7,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-5.5,-0.4,5.1 -101,SAMPL8-6,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.38,-0.5,0.12 -102,SAMPL8-5,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.12,-0.4,0.28 -103,SAMPL8-3,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.9,-0.6,4.300000000000001 -104,SAMPL8-1,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.81,-0.2,2.0100000000000002 -105,SAMPL8-10,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.55,-1.0,1.55 -106,SAMPL8-5,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.72,-1.2,1.92 -107,SAMPL8-16,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.06,-1.0,3.06 -108,SAMPL8-1,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,3.21,0.0,3.21 -109,SAMPL8-16,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.3,-0.5,2.8 -110,SAMPL8-14,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.86,-0.8,0.05999999999999994 -111,SAMPL8-12,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.61,-1.4,0.7899999999999999 -112,SAMPL8-10,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.48,0.1,1.38 -113,SAMPL8-9,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.94,-0.8,3.74 -114,SAMPL8-6,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.31,-0.1,2.41 -115,SAMPL8-5,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.74,0.1,1.64 -116,SAMPL8-3,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.52,-0.8,1.32 -117,SAMPL8-17,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.67,-1.4,0.7299999999999999 -118,SAMPL8-1,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,3.62,0.3,3.3200000000000003 -119,SAMPL8-5,Cyclohexane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.83,-1.1,0.73 -120,SAMPL8-16,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.05,-0.4,1.4500000000000002 -121,SAMPL8-14,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.32,-1.0,1.3199999999999998 -122,SAMPL8-12,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.49,-0.7,0.79 -123,SAMPL8-10,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.02,-0.6,0.62 -124,SAMPL8-9,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.8,-0.1,0.7000000000000001 -125,SAMPL8-7,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.92,-1.3,1.6199999999999999 -126,SAMPL8-6,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.11,-0.4,0.51 -127,SAMPL8-5,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.14,-0.5,0.64 -128,SAMPL8-1,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.5,0.8,0.7 +0,SAMPL8-16,Cyclohexane-DMF,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.67,-1.3,0.63 +1,SAMPL8-6,Cyclohexane-DMF,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.43,0.0,0.43 +2,SAMPL8-1,Cyclohexane-DMF,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.37,-0.7,1.0699999999999998 +3,SAMPL8-16,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.89,-1.2,3.09 +4,SAMPL8-10,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.19,-0.9,1.09 +5,SAMPL8-6,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.71,-0.2,1.91 +6,SAMPL8-5,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.95,0.0,1.95 +7,SAMPL8-1,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,2.46,0.1,2.36 +8,SAMPL8-17,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-3.09,-0.8,2.29 +9,SAMPL8-16,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.99,-0.3,1.29 +10,SAMPL8-14,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-1.41,0.1,1.51 +11,SAMPL8-12,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-1.04,-0.4,0.64 +12,SAMPL8-10,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-1.02,0.0,1.02 +13,SAMPL8-9,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-1.28,0.4,1.6800000000000002 +14,SAMPL8-7,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-3.07,-0.4,2.67 +15,SAMPL8-6,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.23,-0.5,0.73 +16,SAMPL8-5,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.03,-0.4,1.4300000000000002 +17,SAMPL8-3,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-4.59,-0.6,3.9899999999999998 +18,SAMPL8-1,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.6,-0.2,1.8 +19,SAMPL8-10,Heptane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.02,-1.0,2.02 +20,SAMPL8-5,Heptane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.87,-1.2,3.0700000000000003 +21,SAMPL8-16,Heptane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.1,-1.0,4.1 +22,SAMPL8-1,Heptane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.0,0.0,3.0 +23,SAMPL8-16,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.34,-0.5,3.84 +24,SAMPL8-14,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.04,-0.8,1.84 +25,SAMPL8-12,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.45,-1.4,2.8499999999999996 +26,SAMPL8-10,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.95,0.1,1.8499999999999999 +27,SAMPL8-9,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.34,-0.8,4.14 +28,SAMPL8-6,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,2.92,-0.1,3.02 +29,SAMPL8-5,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,2.89,0.1,2.79 +30,SAMPL8-3,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.83,-0.8,1.63 +31,SAMPL8-17,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.08,-1.4,2.48 +32,SAMPL8-1,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.41,0.3,3.1100000000000003 +33,SAMPL8-5,Cyclohexane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.68,-1.1,0.42000000000000004 +34,SAMPL8-16,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,2.09,-0.4,2.4899999999999998 +35,SAMPL8-14,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.42,-1.0,0.5800000000000001 +36,SAMPL8-12,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.57,-0.7,1.27 +37,SAMPL8-10,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.49,-0.6,1.0899999999999999 +38,SAMPL8-9,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.4,-0.1,0.30000000000000004 +39,SAMPL8-7,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.49,-1.3,0.81 +40,SAMPL8-6,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.72,-0.4,1.12 +41,SAMPL8-5,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.3,-0.5,1.8 +42,SAMPL8-1,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.29,0.8,0.49 +43,SAMPL8-16,Cyclohexane-DMF,EC-RISM_logP,Physical (QM),logD-ECRISM-3,0.4,-1.3,1.7000000000000002 +44,SAMPL8-6,Cyclohexane-DMF,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.79,0.0,2.79 +45,SAMPL8-1,Cyclohexane-DMF,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.56,-0.7,4.26 +46,SAMPL8-16,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.96,-1.2,4.16 +47,SAMPL8-10,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.43,-0.9,5.33 +48,SAMPL8-6,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.92,-0.2,5.12 +49,SAMPL8-5,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.88,0.0,4.88 +50,SAMPL8-1,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,5.65,0.1,5.550000000000001 +51,SAMPL8-17,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,-1.27,-0.8,0.47 +52,SAMPL8-16,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.06,-0.3,2.36 +53,SAMPL8-14,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,0.96,0.1,0.86 +54,SAMPL8-12,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,0.88,-0.4,1.28 +55,SAMPL8-10,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.21,0.0,3.21 +56,SAMPL8-9,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,1.4,0.4,0.9999999999999999 +57,SAMPL8-7,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,-1.87,-0.4,1.4700000000000002 +58,SAMPL8-6,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.45,-0.5,3.95 +59,SAMPL8-5,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.96,-0.4,4.36 +60,SAMPL8-3,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,-0.9,-0.6,0.30000000000000004 +61,SAMPL8-1,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.8,-0.2,5.0 +62,SAMPL8-10,Heptane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,5.26,-1.0,6.26 +63,SAMPL8-5,Heptane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.8,-1.2,6.0 +64,SAMPL8-16,Heptane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.16,-1.0,5.16 +65,SAMPL8-1,Heptane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.2,0.0,6.2 +66,SAMPL8-16,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.41,-0.5,4.91 +67,SAMPL8-14,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.41,-0.8,4.21 +68,SAMPL8-12,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.37,-1.4,4.77 +69,SAMPL8-10,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.19,0.1,6.090000000000001 +70,SAMPL8-9,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.02,-0.8,6.819999999999999 +71,SAMPL8-6,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.14,-0.1,6.239999999999999 +72,SAMPL8-5,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,5.82,0.1,5.720000000000001 +73,SAMPL8-3,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.52,-0.8,5.319999999999999 +74,SAMPL8-17,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.91,-1.4,4.3100000000000005 +75,SAMPL8-1,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.61,0.3,6.3100000000000005 +76,SAMPL8-5,Cyclohexane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.25,-1.1,3.35 +77,SAMPL8-16,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.16,-0.4,3.56 +78,SAMPL8-14,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,1.95,-1.0,2.95 +79,SAMPL8-12,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.49,-0.7,3.1900000000000004 +80,SAMPL8-10,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.73,-0.6,5.33 +81,SAMPL8-9,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.28,-0.1,2.38 +82,SAMPL8-7,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,0.71,-1.3,2.01 +83,SAMPL8-6,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.94,-0.4,4.34 +84,SAMPL8-5,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.22,-0.5,4.72 +85,SAMPL8-1,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.49,0.8,3.6900000000000004 +86,SAMPL8-16,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.7,-1.3,0.3999999999999999 +87,SAMPL8-6,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.04,0.0,1.04 +88,SAMPL8-1,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.57,-0.7,1.27 +89,SAMPL8-16,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.86,-1.2,2.06 +90,SAMPL8-10,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.28,-0.9,0.62 +91,SAMPL8-6,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.09,-0.2,1.29 +92,SAMPL8-5,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.8,0.0,0.8 +93,SAMPL8-1,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.66,0.1,2.56 +94,SAMPL8-17,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.85,-0.8,4.05 +95,SAMPL8-16,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.04,-0.3,0.26 +96,SAMPL8-14,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.31,0.1,3.41 +97,SAMPL8-12,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.1,-0.4,2.7 +98,SAMPL8-10,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.5,0.0,1.5 +99,SAMPL8-9,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.68,0.4,2.08 +100,SAMPL8-7,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-5.5,-0.4,5.1 +101,SAMPL8-6,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.38,-0.5,0.12 +102,SAMPL8-5,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.12,-0.4,0.28 +103,SAMPL8-3,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.9,-0.6,4.300000000000001 +104,SAMPL8-1,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.81,-0.2,2.0100000000000002 +105,SAMPL8-10,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.55,-1.0,1.55 +106,SAMPL8-5,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.72,-1.2,1.92 +107,SAMPL8-16,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.06,-1.0,3.06 +108,SAMPL8-1,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,3.21,0.0,3.21 +109,SAMPL8-16,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.3,-0.5,2.8 +110,SAMPL8-14,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.86,-0.8,0.05999999999999994 +111,SAMPL8-12,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.61,-1.4,0.7899999999999999 +112,SAMPL8-10,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.48,0.1,1.38 +113,SAMPL8-9,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.94,-0.8,3.74 +114,SAMPL8-6,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.31,-0.1,2.41 +115,SAMPL8-5,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.74,0.1,1.64 +116,SAMPL8-3,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.52,-0.8,1.32 +117,SAMPL8-17,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.67,-1.4,0.7299999999999999 +118,SAMPL8-1,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,3.62,0.3,3.3200000000000003 +119,SAMPL8-5,Cyclohexane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.83,-1.1,0.73 +120,SAMPL8-16,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.05,-0.4,1.4500000000000002 +121,SAMPL8-14,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.32,-1.0,1.3199999999999998 +122,SAMPL8-12,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.49,-0.7,0.79 +123,SAMPL8-10,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.02,-0.6,0.62 +124,SAMPL8-9,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.8,-0.1,0.7000000000000001 +125,SAMPL8-7,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.92,-1.3,1.6199999999999999 +126,SAMPL8-6,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.11,-0.4,0.51 +127,SAMPL8-5,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.14,-0.5,0.64 +128,SAMPL8-1,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.5,0.8,0.7 129,SAMPL8-16,Cyclohexane-DMF,COSMO-RS,Physical (QM),logD-3DS-1,-2.57,-1.3,1.2699999999999998 130,SAMPL8-6,Cyclohexane-DMF,COSMO-RS,Physical (QM),logD-3DS-1,-3.21,0.0,3.21 131,SAMPL8-1,Cyclohexane-DMF,COSMO-RS,Physical (QM),logD-3DS-1,-1.52,-0.7,0.8200000000000001 @@ -214,49 +214,49 @@ 212,SAMPL8-6,Octanol-water,RFE-uESE-extra-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_3,1.4,-0.4,1.7999999999999998 213,SAMPL8-5,Octanol-water,RFE-uESE-extra-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_3,3.4,-0.5,3.9 214,SAMPL8-1,Octanol-water,RFE-uESE-extra-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_3,3.5,0.8,2.7 -215,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.03,-1.3,4.73 -216,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-8.22,0.0,8.22 -217,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.6,-0.7,5.8999999999999995 -218,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.52,-1.2,0.32000000000000006 -219,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.09,-0.9,3.19 -220,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.77,-0.2,1.57 -221,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,0.0,0.7 -222,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.48,0.1,0.58 -223,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.59,-0.8,0.21000000000000008 -224,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.1,-0.3,0.19999999999999998 -225,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-7.02,0.1,7.119999999999999 -226,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-5.01,-0.4,4.609999999999999 -227,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.66,0.0,2.66 -228,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.39,0.4,1.79 -229,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.86,-0.4,0.45999999999999996 -230,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.01,-0.5,0.51 -231,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.7,-0.4,1.1 -232,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.18,-0.6,5.58 -233,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.46,-0.2,0.66 -234,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.27,-1.0,0.27 -235,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.07,-1.0,3.0700000000000003 -236,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,-1.2,0.5 -237,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.26,0.0,1.26 -238,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.92,-1.4,5.32 -239,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,4.62,-0.5,5.12 -240,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.73,-0.8,0.9299999999999999 -241,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.11,-1.4,1.2899999999999998 -242,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.44,0.1,0.33999999999999997 -243,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.09,-0.8,3.8899999999999997 -244,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.22,-0.1,1.32 -245,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.73,0.1,1.63 -246,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.97,-0.8,0.16999999999999993 -247,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,2.66,0.3,2.3600000000000003 -248,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-1.1,0.6900000000000002 -249,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-0.4,0.009999999999999953 -250,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.63,-1.0,1.63 -251,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.85,-0.7,1.1500000000000001 -252,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.06,-0.6,0.6599999999999999 -253,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.39,-0.1,0.29000000000000004 -254,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.68,-1.3,0.3799999999999999 -255,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.56,-0.4,0.16000000000000003 -256,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.57,-0.5,0.06999999999999995 -257,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.35,0.8,0.45000000000000007 +215,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.03,-1.3,4.73 +216,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-8.22,0.0,8.22 +217,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.6,-0.7,5.8999999999999995 +218,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.52,-1.2,0.32000000000000006 +219,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.09,-0.9,3.19 +220,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.77,-0.2,1.57 +221,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,0.0,0.7 +222,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.48,0.1,0.58 +223,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.59,-0.8,0.21000000000000008 +224,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.1,-0.3,0.19999999999999998 +225,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-7.02,0.1,7.119999999999999 +226,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-5.01,-0.4,4.609999999999999 +227,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.66,0.0,2.66 +228,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.39,0.4,1.79 +229,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.86,-0.4,0.45999999999999996 +230,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.01,-0.5,0.51 +231,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.7,-0.4,1.1 +232,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.18,-0.6,5.58 +233,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.46,-0.2,0.66 +234,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.27,-1.0,0.27 +235,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.07,-1.0,3.0700000000000003 +236,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,-1.2,0.5 +237,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.26,0.0,1.26 +238,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.92,-1.4,5.32 +239,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,4.62,-0.5,5.12 +240,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.73,-0.8,0.9299999999999999 +241,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.11,-1.4,1.2899999999999998 +242,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.44,0.1,0.33999999999999997 +243,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.09,-0.8,3.8899999999999997 +244,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.22,-0.1,1.32 +245,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.73,0.1,1.63 +246,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.97,-0.8,0.16999999999999993 +247,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,2.66,0.3,2.3600000000000003 +248,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-1.1,0.6900000000000002 +249,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-0.4,0.009999999999999953 +250,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.63,-1.0,1.63 +251,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.85,-0.7,1.1500000000000001 +252,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.06,-0.6,0.6599999999999999 +253,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.39,-0.1,0.29000000000000004 +254,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.68,-1.3,0.3799999999999999 +255,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.56,-0.4,0.16000000000000003 +256,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.57,-0.5,0.06999999999999995 +257,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.35,0.8,0.45000000000000007 258,SAMPL8-16,Cyclohexane-DMF,RFE-uESE-extra-2,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_2,-2.34,-1.3,1.0399999999999998 259,SAMPL8-6,Cyclohexane-DMF,RFE-uESE-extra-2,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_2,-3.93,0.0,3.93 260,SAMPL8-1,Cyclohexane-DMF,RFE-uESE-extra-2,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_2,-1.21,-0.7,0.51 @@ -343,92 +343,92 @@ 341,SAMPL8-6,Octanol-water,GC-LSER,Empirical,logD_OllierTranPaluch_LSER_exp,1.05,-0.4,1.4500000000000002 342,SAMPL8-5,Octanol-water,GC-LSER,Empirical,logD_OllierTranPaluch_LSER_exp,0.25,-0.5,0.75 343,SAMPL8-1,Octanol-water,GC-LSER,Empirical,logD_OllierTranPaluch_LSER_exp,1.81,0.8,1.01 -344,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.03,-1.3,4.73 -345,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-8.22,0.0,8.22 -346,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.6,-0.7,5.8999999999999995 -347,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.52,-1.2,0.32000000000000006 -348,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-4.09,-0.9,3.19 -349,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.77,-0.2,1.57 -350,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.7,0.0,0.7 -351,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.48,0.1,0.58 -352,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.59,-0.8,0.21000000000000008 -353,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.1,-0.3,0.19999999999999998 -354,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-7.02,0.1,7.119999999999999 -355,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-5.01,-0.4,4.609999999999999 -356,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-2.66,0.0,2.66 -357,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.39,0.4,1.79 -358,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.86,-0.4,0.45999999999999996 -359,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.01,-0.5,0.51 -360,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.7,-0.4,1.1 -361,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.18,-0.6,5.58 -362,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.46,-0.2,0.66 -363,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.27,-1.0,0.27 -364,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-4.07,-1.0,3.0700000000000003 -365,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.7,-1.2,0.5 -366,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.26,0.0,1.26 -367,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,3.92,-1.4,5.32 -368,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,4.62,-0.5,5.12 -369,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.73,-0.8,0.9299999999999999 -370,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.11,-1.4,1.2899999999999998 -371,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.44,0.1,0.33999999999999997 -372,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,3.09,-0.8,3.8899999999999997 -373,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.22,-0.1,1.32 -374,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.73,0.1,1.63 -375,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.97,-0.8,0.16999999999999993 -376,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,2.66,0.3,2.3600000000000003 -377,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.41,-1.1,0.6900000000000002 -378,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,2.74,-0.4,3.14 -379,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-2.94,-1.0,1.94 -380,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.14,-0.7,0.43999999999999995 -381,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.57,-0.6,1.17 -382,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.54,-0.1,0.44000000000000006 -383,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.13,-1.3,1.17 -384,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.12,-0.4,1.52 -385,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.81,-0.5,1.31 -386,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.87,0.8,0.06999999999999995 -387,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-3.92,-1.3,2.62 -388,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-4.39,0.0,4.39 -389,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-3.61,-0.7,2.91 -390,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.58,-1.2,1.7799999999999998 -391,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.62,-0.9,1.52 -392,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.06,-0.2,2.2600000000000002 -393,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.38,0.0,3.38 -394,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.51,0.1,2.4099999999999997 -395,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.99,-0.8,3.79 -396,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.01,-0.3,2.3099999999999996 -397,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-2.75,0.1,2.85 -398,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-1.03,-0.4,0.63 -399,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.05,0.0,2.05 -400,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,1.69,0.4,1.29 -401,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.77,-0.4,3.17 -402,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.84,-0.5,4.34 -403,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.78,-0.4,5.180000000000001 -404,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-2.18,-0.6,1.58 -405,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.45,-0.2,3.6500000000000004 -406,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.83,-1.0,1.83 -407,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.64,-1.0,1.6400000000000001 -408,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.38,-1.2,4.58 -409,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.25,0.0,4.25 -410,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,7.5,-1.4,8.9 -411,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,6.73,-0.5,7.23 -412,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.54,-0.8,3.34 -413,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.87,-1.4,5.27 -414,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.15,0.1,5.050000000000001 -415,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,6.17,-0.8,6.97 -416,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.05,-0.1,5.1499999999999995 -417,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.81,0.1,5.71 -418,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.03,-0.8,3.83 -419,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.65,0.3,5.3500000000000005 -420,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.67,-1.1,4.77 -421,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.85,-0.4,5.25 -422,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,1.33,-1.0,2.33 -423,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.84,-0.7,3.54 -424,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.28,-0.6,5.88 -425,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.54,-0.1,2.64 -426,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.5,-1.3,4.8 -427,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.95,-0.4,5.3500000000000005 -428,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.89,-0.5,5.39 -429,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.86,0.8,3.0599999999999996 +344,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.03,-1.3,4.73 +345,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-8.22,0.0,8.22 +346,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.6,-0.7,5.8999999999999995 +347,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.52,-1.2,0.32000000000000006 +348,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-4.09,-0.9,3.19 +349,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.77,-0.2,1.57 +350,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.7,0.0,0.7 +351,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.48,0.1,0.58 +352,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.59,-0.8,0.21000000000000008 +353,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.1,-0.3,0.19999999999999998 +354,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-7.02,0.1,7.119999999999999 +355,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-5.01,-0.4,4.609999999999999 +356,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-2.66,0.0,2.66 +357,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.39,0.4,1.79 +358,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.86,-0.4,0.45999999999999996 +359,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.01,-0.5,0.51 +360,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.7,-0.4,1.1 +361,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.18,-0.6,5.58 +362,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.46,-0.2,0.66 +363,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.27,-1.0,0.27 +364,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-4.07,-1.0,3.0700000000000003 +365,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.7,-1.2,0.5 +366,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.26,0.0,1.26 +367,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,3.92,-1.4,5.32 +368,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,4.62,-0.5,5.12 +369,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.73,-0.8,0.9299999999999999 +370,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.11,-1.4,1.2899999999999998 +371,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.44,0.1,0.33999999999999997 +372,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,3.09,-0.8,3.8899999999999997 +373,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.22,-0.1,1.32 +374,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.73,0.1,1.63 +375,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.97,-0.8,0.16999999999999993 +376,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,2.66,0.3,2.3600000000000003 +377,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.41,-1.1,0.6900000000000002 +378,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,2.74,-0.4,3.14 +379,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-2.94,-1.0,1.94 +380,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.14,-0.7,0.43999999999999995 +381,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.57,-0.6,1.17 +382,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.54,-0.1,0.44000000000000006 +383,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.13,-1.3,1.17 +384,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.12,-0.4,1.52 +385,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.81,-0.5,1.31 +386,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.87,0.8,0.06999999999999995 +387,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-3.92,-1.3,2.62 +388,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-4.39,0.0,4.39 +389,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-3.61,-0.7,2.91 +390,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.58,-1.2,1.7799999999999998 +391,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.62,-0.9,1.52 +392,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.06,-0.2,2.2600000000000002 +393,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.38,0.0,3.38 +394,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.51,0.1,2.4099999999999997 +395,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.99,-0.8,3.79 +396,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.01,-0.3,2.3099999999999996 +397,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-2.75,0.1,2.85 +398,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-1.03,-0.4,0.63 +399,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.05,0.0,2.05 +400,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,1.69,0.4,1.29 +401,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.77,-0.4,3.17 +402,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.84,-0.5,4.34 +403,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.78,-0.4,5.180000000000001 +404,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-2.18,-0.6,1.58 +405,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.45,-0.2,3.6500000000000004 +406,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.83,-1.0,1.83 +407,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.64,-1.0,1.6400000000000001 +408,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.38,-1.2,4.58 +409,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.25,0.0,4.25 +410,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,7.5,-1.4,8.9 +411,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,6.73,-0.5,7.23 +412,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.54,-0.8,3.34 +413,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.87,-1.4,5.27 +414,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.15,0.1,5.050000000000001 +415,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,6.17,-0.8,6.97 +416,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.05,-0.1,5.1499999999999995 +417,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.81,0.1,5.71 +418,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.03,-0.8,3.83 +419,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.65,0.3,5.3500000000000005 +420,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.67,-1.1,4.77 +421,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.85,-0.4,5.25 +422,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,1.33,-1.0,2.33 +423,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.84,-0.7,3.54 +424,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.28,-0.6,5.88 +425,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.54,-0.1,2.64 +426,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.5,-1.3,4.8 +427,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.95,-0.4,5.3500000000000005 +428,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.89,-0.5,5.39 +429,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.86,0.8,3.0599999999999996 430,SAMPL8-16,Cyclohexane-DMF,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,-2.34,-1.3,1.0399999999999998 431,SAMPL8-6,Cyclohexane-DMF,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,-3.93,0.0,3.93 432,SAMPL8-1,Cyclohexane-DMF,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,-1.21,-0.7,0.51 @@ -472,49 +472,49 @@ 470,SAMPL8-6,Octanol-water,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,1.4,-0.4,1.7999999999999998 471,SAMPL8-5,Octanol-water,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,3.4,-0.5,3.9 472,SAMPL8-1,Octanol-water,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,3.5,0.8,2.7 -473,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-3.92,-1.3,2.62 -474,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-4.39,0.0,4.39 -475,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-3.61,-0.7,2.91 -476,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.58,-1.2,1.7799999999999998 -477,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.62,-0.9,1.52 -478,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.06,-0.2,2.2600000000000002 -479,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.38,0.0,3.38 -480,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.51,0.1,2.4099999999999997 -481,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.99,-0.8,3.79 -482,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.01,-0.3,2.3099999999999996 -483,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-2.75,0.1,2.85 -484,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-1.03,-0.4,0.63 -485,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.05,0.0,2.05 -486,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.69,0.4,1.29 -487,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.77,-0.4,3.17 -488,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.84,-0.5,4.34 -489,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.78,-0.4,5.180000000000001 -490,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-2.18,-0.6,1.58 -491,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.45,-0.2,3.6500000000000004 -492,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.83,-1.0,1.83 -493,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.64,-1.0,1.6400000000000001 -494,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.38,-1.2,4.58 -495,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.25,0.0,4.25 -496,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,7.5,-1.4,8.9 -497,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,6.73,-0.5,7.23 -498,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.54,-0.8,3.34 -499,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.87,-1.4,5.27 -500,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.15,0.1,5.050000000000001 -501,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,6.17,-0.8,6.97 -502,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.05,-0.1,5.1499999999999995 -503,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.81,0.1,5.71 -504,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.03,-0.8,3.83 -505,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.65,0.3,5.3500000000000005 -506,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.67,-1.1,4.77 -507,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.7,-0.4,2.1 -508,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.64,-1.0,2.6399999999999997 -509,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.13,-0.7,2.83 -510,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.77,-0.6,5.369999999999999 -511,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.69,-0.1,2.79 -512,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.95,-1.3,3.25 -513,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.27,-0.4,3.67 -514,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.51,-0.5,4.01 -515,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.34,0.8,2.54 +473,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-3.92,-1.3,2.62 +474,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-4.39,0.0,4.39 +475,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-3.61,-0.7,2.91 +476,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.58,-1.2,1.7799999999999998 +477,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.62,-0.9,1.52 +478,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.06,-0.2,2.2600000000000002 +479,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.38,0.0,3.38 +480,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.51,0.1,2.4099999999999997 +481,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.99,-0.8,3.79 +482,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.01,-0.3,2.3099999999999996 +483,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-2.75,0.1,2.85 +484,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-1.03,-0.4,0.63 +485,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.05,0.0,2.05 +486,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.69,0.4,1.29 +487,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.77,-0.4,3.17 +488,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.84,-0.5,4.34 +489,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.78,-0.4,5.180000000000001 +490,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-2.18,-0.6,1.58 +491,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.45,-0.2,3.6500000000000004 +492,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.83,-1.0,1.83 +493,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.64,-1.0,1.6400000000000001 +494,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.38,-1.2,4.58 +495,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.25,0.0,4.25 +496,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,7.5,-1.4,8.9 +497,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,6.73,-0.5,7.23 +498,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.54,-0.8,3.34 +499,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.87,-1.4,5.27 +500,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.15,0.1,5.050000000000001 +501,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,6.17,-0.8,6.97 +502,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.05,-0.1,5.1499999999999995 +503,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.81,0.1,5.71 +504,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.03,-0.8,3.83 +505,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.65,0.3,5.3500000000000005 +506,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.67,-1.1,4.77 +507,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.7,-0.4,2.1 +508,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.64,-1.0,2.6399999999999997 +509,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.13,-0.7,2.83 +510,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.77,-0.6,5.369999999999999 +511,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.69,-0.1,2.79 +512,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.95,-1.3,3.25 +513,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.27,-0.4,3.67 +514,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.51,-0.5,4.01 +515,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.34,0.8,2.54 516,SAMPL8-16,Cyclohexane-DMF,RFE-uESE-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_3,-2.34,-1.3,1.0399999999999998 517,SAMPL8-6,Cyclohexane-DMF,RFE-uESE-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_3,-3.93,0.0,3.93 518,SAMPL8-1,Cyclohexane-DMF,RFE-uESE-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_3,-1.21,-0.7,0.51 diff --git a/physical_properties/logD/analysis/analysis_all/logD_dataset.csv b/physical_properties/logD/analysis/analysis_all/logD_dataset.csv index 5b73a3b..c6c7ac4 100644 --- a/physical_properties/logD/analysis/analysis_all/logD_dataset.csv +++ b/physical_properties/logD/analysis/analysis_all/logD_dataset.csv @@ -1,47 +1,47 @@ ,Molecule ID,Solvent-Combo,Method Name,Method Category,File Name,Predicted logD,Experimental logD,Absolute Error -0,SAMPL8-16,Cyclohexane-DMF,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.67,-1.3,0.63 -1,SAMPL8-6,Cyclohexane-DMF,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.43,0.0,0.43 -2,SAMPL8-1,Cyclohexane-DMF,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.37,-0.7,1.0699999999999998 -3,SAMPL8-16,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.89,-1.2,3.09 -4,SAMPL8-10,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.19,-0.9,1.09 -5,SAMPL8-6,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.71,-0.2,1.91 -6,SAMPL8-5,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.95,0.0,1.95 -7,SAMPL8-1,TBME-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,2.46,0.1,2.36 -8,SAMPL8-17,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-3.09,-0.8,2.29 -9,SAMPL8-16,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.99,-0.3,1.29 -10,SAMPL8-14,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-1.41,0.1,1.51 -11,SAMPL8-12,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-1.04,-0.4,0.64 -12,SAMPL8-10,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-1.02,0.0,1.02 -13,SAMPL8-9,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-1.28,0.4,1.6800000000000002 -14,SAMPL8-7,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-3.07,-0.4,2.67 -15,SAMPL8-6,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.23,-0.5,0.73 -16,SAMPL8-5,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.03,-0.4,1.4300000000000002 -17,SAMPL8-3,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-4.59,-0.6,3.9899999999999998 -18,SAMPL8-1,MEK-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.6,-0.2,1.8 -19,SAMPL8-10,Heptane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.02,-1.0,2.02 -20,SAMPL8-5,Heptane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.87,-1.2,3.0700000000000003 -21,SAMPL8-16,Heptane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.1,-1.0,4.1 -22,SAMPL8-1,Heptane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.0,0.0,3.0 -23,SAMPL8-16,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.34,-0.5,3.84 -24,SAMPL8-14,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.04,-0.8,1.84 -25,SAMPL8-12,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.45,-1.4,2.8499999999999996 -26,SAMPL8-10,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.95,0.1,1.8499999999999999 -27,SAMPL8-9,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.34,-0.8,4.14 -28,SAMPL8-6,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,2.92,-0.1,3.02 -29,SAMPL8-5,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,2.89,0.1,2.79 -30,SAMPL8-3,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.83,-0.8,1.63 -31,SAMPL8-17,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.08,-1.4,2.48 -32,SAMPL8-1,Ethyl acetate-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,3.41,0.3,3.1100000000000003 -33,SAMPL8-5,Cyclohexane-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.68,-1.1,0.42000000000000004 -34,SAMPL8-16,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,2.09,-0.4,2.4899999999999998 -35,SAMPL8-14,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.42,-1.0,0.5800000000000001 -36,SAMPL8-12,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.57,-0.7,1.27 -37,SAMPL8-10,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.49,-0.6,1.0899999999999999 -38,SAMPL8-9,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.4,-0.1,0.30000000000000004 -39,SAMPL8-7,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,-0.49,-1.3,0.81 -40,SAMPL8-6,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,0.72,-0.4,1.12 -41,SAMPL8-5,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.3,-0.5,1.8 -42,SAMPL8-1,Octanol-water,EC_RISM_logD,Physical (QM),logD-ECRISM-2,1.29,0.8,0.49 +0,SAMPL8-16,Cyclohexane-DMF,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.67,-1.3,0.63 +1,SAMPL8-6,Cyclohexane-DMF,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.43,0.0,0.43 +2,SAMPL8-1,Cyclohexane-DMF,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.37,-0.7,1.0699999999999998 +3,SAMPL8-16,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.89,-1.2,3.09 +4,SAMPL8-10,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.19,-0.9,1.09 +5,SAMPL8-6,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.71,-0.2,1.91 +6,SAMPL8-5,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.95,0.0,1.95 +7,SAMPL8-1,TBME-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,2.46,0.1,2.36 +8,SAMPL8-17,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-3.09,-0.8,2.29 +9,SAMPL8-16,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.99,-0.3,1.29 +10,SAMPL8-14,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-1.41,0.1,1.51 +11,SAMPL8-12,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-1.04,-0.4,0.64 +12,SAMPL8-10,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-1.02,0.0,1.02 +13,SAMPL8-9,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-1.28,0.4,1.6800000000000002 +14,SAMPL8-7,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-3.07,-0.4,2.67 +15,SAMPL8-6,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.23,-0.5,0.73 +16,SAMPL8-5,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.03,-0.4,1.4300000000000002 +17,SAMPL8-3,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-4.59,-0.6,3.9899999999999998 +18,SAMPL8-1,MEK-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.6,-0.2,1.8 +19,SAMPL8-10,Heptane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.02,-1.0,2.02 +20,SAMPL8-5,Heptane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.87,-1.2,3.0700000000000003 +21,SAMPL8-16,Heptane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.1,-1.0,4.1 +22,SAMPL8-1,Heptane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.0,0.0,3.0 +23,SAMPL8-16,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.34,-0.5,3.84 +24,SAMPL8-14,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.04,-0.8,1.84 +25,SAMPL8-12,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.45,-1.4,2.8499999999999996 +26,SAMPL8-10,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.95,0.1,1.8499999999999999 +27,SAMPL8-9,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.34,-0.8,4.14 +28,SAMPL8-6,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,2.92,-0.1,3.02 +29,SAMPL8-5,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,2.89,0.1,2.79 +30,SAMPL8-3,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.83,-0.8,1.63 +31,SAMPL8-17,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.08,-1.4,2.48 +32,SAMPL8-1,Ethyl acetate-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,3.41,0.3,3.1100000000000003 +33,SAMPL8-5,Cyclohexane-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.68,-1.1,0.42000000000000004 +34,SAMPL8-16,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,2.09,-0.4,2.4899999999999998 +35,SAMPL8-14,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.42,-1.0,0.5800000000000001 +36,SAMPL8-12,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.57,-0.7,1.27 +37,SAMPL8-10,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.49,-0.6,1.0899999999999999 +38,SAMPL8-9,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.4,-0.1,0.30000000000000004 +39,SAMPL8-7,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,-0.49,-1.3,0.81 +40,SAMPL8-6,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,0.72,-0.4,1.12 +41,SAMPL8-5,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.3,-0.5,1.8 +42,SAMPL8-1,Octanol-water,EC-RISM_logD,Physical (QM),logD-ECRISM-2,1.29,0.8,0.49 43,SAMPL8-16,Octanol-water,UCR-PLS3RELB,Empirical,logD-UCRPLS3REL-4,-0.59,-0.4,0.18999999999999995 44,SAMPL8-14,Octanol-water,UCR-PLS3RELB,Empirical,logD-UCRPLS3REL-4,-2.82,-1.0,1.8199999999999998 45,SAMPL8-12,Octanol-water,UCR-PLS3RELB,Empirical,logD-UCRPLS3REL-4,-2.14,-0.7,1.4400000000000002 @@ -51,92 +51,92 @@ 49,SAMPL8-6,Octanol-water,UCR-PLS3RELB,Empirical,logD-UCRPLS3REL-4,-0.89,-0.4,0.49 50,SAMPL8-5,Octanol-water,UCR-PLS3RELB,Empirical,logD-UCRPLS3REL-4,-0.33,-0.5,0.16999999999999998 51,SAMPL8-1,Octanol-water,UCR-PLS3RELB,Empirical,logD-UCRPLS3REL-4,-1.83,0.8,2.63 -52,SAMPL8-16,Cyclohexane-DMF,EC_RISM_logP,Physical (QM),logD-ECRISM-3,0.4,-1.3,1.7000000000000002 -53,SAMPL8-6,Cyclohexane-DMF,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.79,0.0,2.79 -54,SAMPL8-1,Cyclohexane-DMF,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.56,-0.7,4.26 -55,SAMPL8-16,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.96,-1.2,4.16 -56,SAMPL8-10,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.43,-0.9,5.33 -57,SAMPL8-6,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.92,-0.2,5.12 -58,SAMPL8-5,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.88,0.0,4.88 -59,SAMPL8-1,TBME-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,5.65,0.1,5.550000000000001 -60,SAMPL8-17,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,-1.27,-0.8,0.47 -61,SAMPL8-16,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.06,-0.3,2.36 -62,SAMPL8-14,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,0.96,0.1,0.86 -63,SAMPL8-12,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,0.88,-0.4,1.28 -64,SAMPL8-10,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.21,0.0,3.21 -65,SAMPL8-9,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,1.4,0.4,0.9999999999999999 -66,SAMPL8-7,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,-1.87,-0.4,1.4700000000000002 -67,SAMPL8-6,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.45,-0.5,3.95 -68,SAMPL8-5,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.96,-0.4,4.36 -69,SAMPL8-3,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,-0.9,-0.6,0.30000000000000004 -70,SAMPL8-1,MEK-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.8,-0.2,5.0 -71,SAMPL8-10,Heptane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,5.26,-1.0,6.26 -72,SAMPL8-5,Heptane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.8,-1.2,6.0 -73,SAMPL8-16,Heptane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.16,-1.0,5.16 -74,SAMPL8-1,Heptane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.2,0.0,6.2 -75,SAMPL8-16,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.41,-0.5,4.91 -76,SAMPL8-14,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.41,-0.8,4.21 -77,SAMPL8-12,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.37,-1.4,4.77 -78,SAMPL8-10,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.19,0.1,6.090000000000001 -79,SAMPL8-9,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.02,-0.8,6.819999999999999 -80,SAMPL8-6,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.14,-0.1,6.239999999999999 -81,SAMPL8-5,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,5.82,0.1,5.720000000000001 -82,SAMPL8-3,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.52,-0.8,5.319999999999999 -83,SAMPL8-17,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.91,-1.4,4.3100000000000005 -84,SAMPL8-1,Ethyl acetate-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,6.61,0.3,6.3100000000000005 -85,SAMPL8-5,Cyclohexane-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.25,-1.1,3.35 -86,SAMPL8-16,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.16,-0.4,3.56 -87,SAMPL8-14,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,1.95,-1.0,2.95 -88,SAMPL8-12,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.49,-0.7,3.1900000000000004 -89,SAMPL8-10,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.73,-0.6,5.33 -90,SAMPL8-9,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,2.28,-0.1,2.38 -91,SAMPL8-7,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,0.71,-1.3,2.01 -92,SAMPL8-6,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,3.94,-0.4,4.34 -93,SAMPL8-5,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.22,-0.5,4.72 -94,SAMPL8-1,Octanol-water,EC_RISM_logP,Physical (QM),logD-ECRISM-3,4.49,0.8,3.6900000000000004 -95,SAMPL8-16,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.7,-1.3,0.3999999999999999 -96,SAMPL8-6,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.04,0.0,1.04 -97,SAMPL8-1,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.57,-0.7,1.27 -98,SAMPL8-16,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.86,-1.2,2.06 -99,SAMPL8-10,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.28,-0.9,0.62 -100,SAMPL8-6,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.09,-0.2,1.29 -101,SAMPL8-5,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.8,0.0,0.8 -102,SAMPL8-1,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.66,0.1,2.56 -103,SAMPL8-17,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.85,-0.8,4.05 -104,SAMPL8-16,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.04,-0.3,0.26 -105,SAMPL8-14,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.31,0.1,3.41 -106,SAMPL8-12,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.1,-0.4,2.7 -107,SAMPL8-10,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.5,0.0,1.5 -108,SAMPL8-9,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.68,0.4,2.08 -109,SAMPL8-7,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-5.5,-0.4,5.1 -110,SAMPL8-6,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.38,-0.5,0.12 -111,SAMPL8-5,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.12,-0.4,0.28 -112,SAMPL8-3,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.9,-0.6,4.300000000000001 -113,SAMPL8-1,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.81,-0.2,2.0100000000000002 -114,SAMPL8-10,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.55,-1.0,1.55 -115,SAMPL8-5,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.72,-1.2,1.92 -116,SAMPL8-16,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.06,-1.0,3.06 -117,SAMPL8-1,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,3.21,0.0,3.21 -118,SAMPL8-16,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.3,-0.5,2.8 -119,SAMPL8-14,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.86,-0.8,0.05999999999999994 -120,SAMPL8-12,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.61,-1.4,0.7899999999999999 -121,SAMPL8-10,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.48,0.1,1.38 -122,SAMPL8-9,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.94,-0.8,3.74 -123,SAMPL8-6,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.31,-0.1,2.41 -124,SAMPL8-5,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.74,0.1,1.64 -125,SAMPL8-3,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.52,-0.8,1.32 -126,SAMPL8-17,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.67,-1.4,0.7299999999999999 -127,SAMPL8-1,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,3.62,0.3,3.3200000000000003 -128,SAMPL8-5,Cyclohexane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.83,-1.1,0.73 -129,SAMPL8-16,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.05,-0.4,1.4500000000000002 -130,SAMPL8-14,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.32,-1.0,1.3199999999999998 -131,SAMPL8-12,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.49,-0.7,0.79 -132,SAMPL8-10,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.02,-0.6,0.62 -133,SAMPL8-9,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.8,-0.1,0.7000000000000001 -134,SAMPL8-7,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.92,-1.3,1.6199999999999999 -135,SAMPL8-6,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.11,-0.4,0.51 -136,SAMPL8-5,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.14,-0.5,0.64 -137,SAMPL8-1,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.5,0.8,0.7 +52,SAMPL8-16,Cyclohexane-DMF,EC-RISM_logP,Physical (QM),logD-ECRISM-3,0.4,-1.3,1.7000000000000002 +53,SAMPL8-6,Cyclohexane-DMF,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.79,0.0,2.79 +54,SAMPL8-1,Cyclohexane-DMF,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.56,-0.7,4.26 +55,SAMPL8-16,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.96,-1.2,4.16 +56,SAMPL8-10,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.43,-0.9,5.33 +57,SAMPL8-6,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.92,-0.2,5.12 +58,SAMPL8-5,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.88,0.0,4.88 +59,SAMPL8-1,TBME-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,5.65,0.1,5.550000000000001 +60,SAMPL8-17,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,-1.27,-0.8,0.47 +61,SAMPL8-16,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.06,-0.3,2.36 +62,SAMPL8-14,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,0.96,0.1,0.86 +63,SAMPL8-12,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,0.88,-0.4,1.28 +64,SAMPL8-10,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.21,0.0,3.21 +65,SAMPL8-9,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,1.4,0.4,0.9999999999999999 +66,SAMPL8-7,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,-1.87,-0.4,1.4700000000000002 +67,SAMPL8-6,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.45,-0.5,3.95 +68,SAMPL8-5,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.96,-0.4,4.36 +69,SAMPL8-3,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,-0.9,-0.6,0.30000000000000004 +70,SAMPL8-1,MEK-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.8,-0.2,5.0 +71,SAMPL8-10,Heptane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,5.26,-1.0,6.26 +72,SAMPL8-5,Heptane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.8,-1.2,6.0 +73,SAMPL8-16,Heptane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.16,-1.0,5.16 +74,SAMPL8-1,Heptane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.2,0.0,6.2 +75,SAMPL8-16,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.41,-0.5,4.91 +76,SAMPL8-14,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.41,-0.8,4.21 +77,SAMPL8-12,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.37,-1.4,4.77 +78,SAMPL8-10,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.19,0.1,6.090000000000001 +79,SAMPL8-9,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.02,-0.8,6.819999999999999 +80,SAMPL8-6,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.14,-0.1,6.239999999999999 +81,SAMPL8-5,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,5.82,0.1,5.720000000000001 +82,SAMPL8-3,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.52,-0.8,5.319999999999999 +83,SAMPL8-17,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.91,-1.4,4.3100000000000005 +84,SAMPL8-1,Ethyl acetate-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,6.61,0.3,6.3100000000000005 +85,SAMPL8-5,Cyclohexane-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.25,-1.1,3.35 +86,SAMPL8-16,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.16,-0.4,3.56 +87,SAMPL8-14,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,1.95,-1.0,2.95 +88,SAMPL8-12,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.49,-0.7,3.1900000000000004 +89,SAMPL8-10,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.73,-0.6,5.33 +90,SAMPL8-9,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,2.28,-0.1,2.38 +91,SAMPL8-7,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,0.71,-1.3,2.01 +92,SAMPL8-6,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,3.94,-0.4,4.34 +93,SAMPL8-5,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.22,-0.5,4.72 +94,SAMPL8-1,Octanol-water,EC-RISM_logP,Physical (QM),logD-ECRISM-3,4.49,0.8,3.6900000000000004 +95,SAMPL8-16,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.7,-1.3,0.3999999999999999 +96,SAMPL8-6,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.04,0.0,1.04 +97,SAMPL8-1,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.57,-0.7,1.27 +98,SAMPL8-16,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.86,-1.2,2.06 +99,SAMPL8-10,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.28,-0.9,0.62 +100,SAMPL8-6,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.09,-0.2,1.29 +101,SAMPL8-5,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.8,0.0,0.8 +102,SAMPL8-1,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.66,0.1,2.56 +103,SAMPL8-17,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.85,-0.8,4.05 +104,SAMPL8-16,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.04,-0.3,0.26 +105,SAMPL8-14,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.31,0.1,3.41 +106,SAMPL8-12,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.1,-0.4,2.7 +107,SAMPL8-10,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.5,0.0,1.5 +108,SAMPL8-9,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.68,0.4,2.08 +109,SAMPL8-7,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-5.5,-0.4,5.1 +110,SAMPL8-6,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.38,-0.5,0.12 +111,SAMPL8-5,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.12,-0.4,0.28 +112,SAMPL8-3,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.9,-0.6,4.300000000000001 +113,SAMPL8-1,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.81,-0.2,2.0100000000000002 +114,SAMPL8-10,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.55,-1.0,1.55 +115,SAMPL8-5,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.72,-1.2,1.92 +116,SAMPL8-16,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.06,-1.0,3.06 +117,SAMPL8-1,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,3.21,0.0,3.21 +118,SAMPL8-16,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.3,-0.5,2.8 +119,SAMPL8-14,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.86,-0.8,0.05999999999999994 +120,SAMPL8-12,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.61,-1.4,0.7899999999999999 +121,SAMPL8-10,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.48,0.1,1.38 +122,SAMPL8-9,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.94,-0.8,3.74 +123,SAMPL8-6,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.31,-0.1,2.41 +124,SAMPL8-5,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.74,0.1,1.64 +125,SAMPL8-3,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.52,-0.8,1.32 +126,SAMPL8-17,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.67,-1.4,0.7299999999999999 +127,SAMPL8-1,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,3.62,0.3,3.3200000000000003 +128,SAMPL8-5,Cyclohexane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.83,-1.1,0.73 +129,SAMPL8-16,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.05,-0.4,1.4500000000000002 +130,SAMPL8-14,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.32,-1.0,1.3199999999999998 +131,SAMPL8-12,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.49,-0.7,0.79 +132,SAMPL8-10,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.02,-0.6,0.62 +133,SAMPL8-9,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.8,-0.1,0.7000000000000001 +134,SAMPL8-7,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.92,-1.3,1.6199999999999999 +135,SAMPL8-6,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.11,-0.4,0.51 +136,SAMPL8-5,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.14,-0.5,0.64 +137,SAMPL8-1,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.5,0.8,0.7 138,SAMPL8-16,Octanol-water,UCR-PLS3REL,Empirical,logD-UCRPLS3REL-3,-0.59,-0.4,0.18999999999999995 139,SAMPL8-14,Octanol-water,UCR-PLS3REL,Empirical,logD-UCRPLS3REL-3,-0.15,-1.0,0.85 140,SAMPL8-12,Octanol-water,UCR-PLS3REL,Empirical,logD-UCRPLS3REL-3,0.24,-0.7,0.94 @@ -232,49 +232,49 @@ 230,SAMPL8-6,Octanol-water,RFE-uESE-extra-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_3,1.4,-0.4,1.7999999999999998 231,SAMPL8-5,Octanol-water,RFE-uESE-extra-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_3,3.4,-0.5,3.9 232,SAMPL8-1,Octanol-water,RFE-uESE-extra-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_3,3.5,0.8,2.7 -233,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.03,-1.3,4.73 -234,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-8.22,0.0,8.22 -235,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.6,-0.7,5.8999999999999995 -236,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.52,-1.2,0.32000000000000006 -237,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.09,-0.9,3.19 -238,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.77,-0.2,1.57 -239,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,0.0,0.7 -240,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.48,0.1,0.58 -241,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.59,-0.8,0.21000000000000008 -242,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.1,-0.3,0.19999999999999998 -243,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-7.02,0.1,7.119999999999999 -244,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-5.01,-0.4,4.609999999999999 -245,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.66,0.0,2.66 -246,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.39,0.4,1.79 -247,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.86,-0.4,0.45999999999999996 -248,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.01,-0.5,0.51 -249,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.7,-0.4,1.1 -250,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.18,-0.6,5.58 -251,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.46,-0.2,0.66 -252,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.27,-1.0,0.27 -253,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.07,-1.0,3.0700000000000003 -254,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,-1.2,0.5 -255,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.26,0.0,1.26 -256,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.92,-1.4,5.32 -257,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,4.62,-0.5,5.12 -258,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.73,-0.8,0.9299999999999999 -259,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.11,-1.4,1.2899999999999998 -260,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.44,0.1,0.33999999999999997 -261,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.09,-0.8,3.8899999999999997 -262,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.22,-0.1,1.32 -263,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.73,0.1,1.63 -264,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.97,-0.8,0.16999999999999993 -265,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,2.66,0.3,2.3600000000000003 -266,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-1.1,0.6900000000000002 -267,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-0.4,0.009999999999999953 -268,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.63,-1.0,1.63 -269,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.85,-0.7,1.1500000000000001 -270,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.06,-0.6,0.6599999999999999 -271,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.39,-0.1,0.29000000000000004 -272,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.68,-1.3,0.3799999999999999 -273,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.56,-0.4,0.16000000000000003 -274,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.57,-0.5,0.06999999999999995 -275,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.35,0.8,0.45000000000000007 +233,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.03,-1.3,4.73 +234,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-8.22,0.0,8.22 +235,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.6,-0.7,5.8999999999999995 +236,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.52,-1.2,0.32000000000000006 +237,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.09,-0.9,3.19 +238,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.77,-0.2,1.57 +239,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,0.0,0.7 +240,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.48,0.1,0.58 +241,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.59,-0.8,0.21000000000000008 +242,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.1,-0.3,0.19999999999999998 +243,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-7.02,0.1,7.119999999999999 +244,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-5.01,-0.4,4.609999999999999 +245,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.66,0.0,2.66 +246,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.39,0.4,1.79 +247,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.86,-0.4,0.45999999999999996 +248,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.01,-0.5,0.51 +249,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.7,-0.4,1.1 +250,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.18,-0.6,5.58 +251,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.46,-0.2,0.66 +252,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.27,-1.0,0.27 +253,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.07,-1.0,3.0700000000000003 +254,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,-1.2,0.5 +255,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.26,0.0,1.26 +256,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.92,-1.4,5.32 +257,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,4.62,-0.5,5.12 +258,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.73,-0.8,0.9299999999999999 +259,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.11,-1.4,1.2899999999999998 +260,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.44,0.1,0.33999999999999997 +261,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.09,-0.8,3.8899999999999997 +262,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.22,-0.1,1.32 +263,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.73,0.1,1.63 +264,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.97,-0.8,0.16999999999999993 +265,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,2.66,0.3,2.3600000000000003 +266,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-1.1,0.6900000000000002 +267,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-0.4,0.009999999999999953 +268,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.63,-1.0,1.63 +269,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.85,-0.7,1.1500000000000001 +270,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.06,-0.6,0.6599999999999999 +271,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.39,-0.1,0.29000000000000004 +272,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.68,-1.3,0.3799999999999999 +273,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.56,-0.4,0.16000000000000003 +274,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.57,-0.5,0.06999999999999995 +275,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.35,0.8,0.45000000000000007 276,SAMPL8-16,Cyclohexane-DMF,RFE-uESE-extra-2,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_2,-2.34,-1.3,1.0399999999999998 277,SAMPL8-6,Cyclohexane-DMF,RFE-uESE-extra-2,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_2,-3.93,0.0,3.93 278,SAMPL8-1,Cyclohexane-DMF,RFE-uESE-extra-2,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra_2,-1.21,-0.7,0.51 @@ -430,92 +430,92 @@ 428,SAMPL8-6,Octanol-water,UCR-MLR06B,Empirical,logD-UCRMLR06-8,-1.66,-0.4,1.2599999999999998 429,SAMPL8-5,Octanol-water,UCR-MLR06B,Empirical,logD-UCRMLR06-8,-0.84,-0.5,0.33999999999999997 430,SAMPL8-1,Octanol-water,UCR-MLR06B,Empirical,logD-UCRMLR06-8,-2.69,0.8,3.49 -431,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.03,-1.3,4.73 -432,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-8.22,0.0,8.22 -433,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.6,-0.7,5.8999999999999995 -434,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.52,-1.2,0.32000000000000006 -435,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-4.09,-0.9,3.19 -436,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.77,-0.2,1.57 -437,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.7,0.0,0.7 -438,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.48,0.1,0.58 -439,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.59,-0.8,0.21000000000000008 -440,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.1,-0.3,0.19999999999999998 -441,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-7.02,0.1,7.119999999999999 -442,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-5.01,-0.4,4.609999999999999 -443,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-2.66,0.0,2.66 -444,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.39,0.4,1.79 -445,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.86,-0.4,0.45999999999999996 -446,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.01,-0.5,0.51 -447,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.7,-0.4,1.1 -448,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.18,-0.6,5.58 -449,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.46,-0.2,0.66 -450,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.27,-1.0,0.27 -451,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-4.07,-1.0,3.0700000000000003 -452,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.7,-1.2,0.5 -453,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.26,0.0,1.26 -454,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,3.92,-1.4,5.32 -455,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,4.62,-0.5,5.12 -456,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.73,-0.8,0.9299999999999999 -457,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.11,-1.4,1.2899999999999998 -458,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.44,0.1,0.33999999999999997 -459,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,3.09,-0.8,3.8899999999999997 -460,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.22,-0.1,1.32 -461,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.73,0.1,1.63 -462,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.97,-0.8,0.16999999999999993 -463,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,2.66,0.3,2.3600000000000003 -464,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.41,-1.1,0.6900000000000002 -465,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,2.74,-0.4,3.14 -466,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-2.94,-1.0,1.94 -467,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.14,-0.7,0.43999999999999995 -468,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.57,-0.6,1.17 -469,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.54,-0.1,0.44000000000000006 -470,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.13,-1.3,1.17 -471,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.12,-0.4,1.52 -472,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.81,-0.5,1.31 -473,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.87,0.8,0.06999999999999995 -474,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-3.92,-1.3,2.62 -475,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-4.39,0.0,4.39 -476,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-3.61,-0.7,2.91 -477,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.58,-1.2,1.7799999999999998 -478,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.62,-0.9,1.52 -479,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.06,-0.2,2.2600000000000002 -480,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.38,0.0,3.38 -481,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.51,0.1,2.4099999999999997 -482,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.99,-0.8,3.79 -483,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.01,-0.3,2.3099999999999996 -484,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-2.75,0.1,2.85 -485,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-1.03,-0.4,0.63 -486,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.05,0.0,2.05 -487,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,1.69,0.4,1.29 -488,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.77,-0.4,3.17 -489,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.84,-0.5,4.34 -490,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.78,-0.4,5.180000000000001 -491,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-2.18,-0.6,1.58 -492,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.45,-0.2,3.6500000000000004 -493,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.83,-1.0,1.83 -494,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.64,-1.0,1.6400000000000001 -495,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.38,-1.2,4.58 -496,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.25,0.0,4.25 -497,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,7.5,-1.4,8.9 -498,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,6.73,-0.5,7.23 -499,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.54,-0.8,3.34 -500,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.87,-1.4,5.27 -501,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.15,0.1,5.050000000000001 -502,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,6.17,-0.8,6.97 -503,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.05,-0.1,5.1499999999999995 -504,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.81,0.1,5.71 -505,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.03,-0.8,3.83 -506,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.65,0.3,5.3500000000000005 -507,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.67,-1.1,4.77 -508,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.85,-0.4,5.25 -509,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,1.33,-1.0,2.33 -510,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.84,-0.7,3.54 -511,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.28,-0.6,5.88 -512,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.54,-0.1,2.64 -513,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.5,-1.3,4.8 -514,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.95,-0.4,5.3500000000000005 -515,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.89,-0.5,5.39 -516,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.86,0.8,3.0599999999999996 +431,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.03,-1.3,4.73 +432,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-8.22,0.0,8.22 +433,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.6,-0.7,5.8999999999999995 +434,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.52,-1.2,0.32000000000000006 +435,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-4.09,-0.9,3.19 +436,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.77,-0.2,1.57 +437,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.7,0.0,0.7 +438,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.48,0.1,0.58 +439,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.59,-0.8,0.21000000000000008 +440,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.1,-0.3,0.19999999999999998 +441,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-7.02,0.1,7.119999999999999 +442,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-5.01,-0.4,4.609999999999999 +443,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-2.66,0.0,2.66 +444,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.39,0.4,1.79 +445,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.86,-0.4,0.45999999999999996 +446,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.01,-0.5,0.51 +447,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.7,-0.4,1.1 +448,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-6.18,-0.6,5.58 +449,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.46,-0.2,0.66 +450,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.27,-1.0,0.27 +451,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-4.07,-1.0,3.0700000000000003 +452,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.7,-1.2,0.5 +453,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.26,0.0,1.26 +454,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,3.92,-1.4,5.32 +455,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,4.62,-0.5,5.12 +456,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.73,-0.8,0.9299999999999999 +457,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.11,-1.4,1.2899999999999998 +458,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.44,0.1,0.33999999999999997 +459,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,3.09,-0.8,3.8899999999999997 +460,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.22,-0.1,1.32 +461,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.73,0.1,1.63 +462,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.97,-0.8,0.16999999999999993 +463,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,2.66,0.3,2.3600000000000003 +464,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.41,-1.1,0.6900000000000002 +465,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,2.74,-0.4,3.14 +466,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-2.94,-1.0,1.94 +467,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-1.14,-0.7,0.43999999999999995 +468,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.57,-0.6,1.17 +469,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.54,-0.1,0.44000000000000006 +470,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,-0.13,-1.3,1.17 +471,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,1.12,-0.4,1.52 +472,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.81,-0.5,1.31 +473,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked1,0.87,0.8,0.06999999999999995 +474,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-3.92,-1.3,2.62 +475,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-4.39,0.0,4.39 +476,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-3.61,-0.7,2.91 +477,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.58,-1.2,1.7799999999999998 +478,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.62,-0.9,1.52 +479,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.06,-0.2,2.2600000000000002 +480,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.38,0.0,3.38 +481,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.51,0.1,2.4099999999999997 +482,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.99,-0.8,3.79 +483,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.01,-0.3,2.3099999999999996 +484,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-2.75,0.1,2.85 +485,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-1.03,-0.4,0.63 +486,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.05,0.0,2.05 +487,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,1.69,0.4,1.29 +488,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.77,-0.4,3.17 +489,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.84,-0.5,4.34 +490,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.78,-0.4,5.180000000000001 +491,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,-2.18,-0.6,1.58 +492,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.45,-0.2,3.6500000000000004 +493,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.83,-1.0,1.83 +494,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,0.64,-1.0,1.6400000000000001 +495,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.38,-1.2,4.58 +496,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.25,0.0,4.25 +497,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,7.5,-1.4,8.9 +498,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,6.73,-0.5,7.23 +499,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.54,-0.8,3.34 +500,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.87,-1.4,5.27 +501,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.15,0.1,5.050000000000001 +502,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,6.17,-0.8,6.97 +503,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.05,-0.1,5.1499999999999995 +504,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.81,0.1,5.71 +505,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.03,-0.8,3.83 +506,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.65,0.3,5.3500000000000005 +507,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.67,-1.1,4.77 +508,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.85,-0.4,5.25 +509,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,1.33,-1.0,2.33 +510,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.84,-0.7,3.54 +511,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,5.28,-0.6,5.88 +512,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,2.54,-0.1,2.64 +513,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.5,-1.3,4.8 +514,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.95,-0.4,5.3500000000000005 +515,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,4.89,-0.5,5.39 +516,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked3,3.86,0.8,3.0599999999999996 517,SAMPL8-16,Cyclohexane-DMF,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,-2.34,-1.3,1.0399999999999998 518,SAMPL8-6,Cyclohexane-DMF,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,-3.93,0.0,3.93 519,SAMPL8-1,Cyclohexane-DMF,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,-1.21,-0.7,0.51 @@ -559,49 +559,49 @@ 557,SAMPL8-6,Octanol-water,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,1.4,-0.4,1.7999999999999998 558,SAMPL8-5,Octanol-water,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,3.4,-0.5,3.9 559,SAMPL8-1,Octanol-water,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,3.5,0.8,2.7 -560,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-3.92,-1.3,2.62 -561,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-4.39,0.0,4.39 -562,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-3.61,-0.7,2.91 -563,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.58,-1.2,1.7799999999999998 -564,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.62,-0.9,1.52 -565,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.06,-0.2,2.2600000000000002 -566,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.38,0.0,3.38 -567,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.51,0.1,2.4099999999999997 -568,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.99,-0.8,3.79 -569,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.01,-0.3,2.3099999999999996 -570,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-2.75,0.1,2.85 -571,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-1.03,-0.4,0.63 -572,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.05,0.0,2.05 -573,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.69,0.4,1.29 -574,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.77,-0.4,3.17 -575,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.84,-0.5,4.34 -576,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.78,-0.4,5.180000000000001 -577,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-2.18,-0.6,1.58 -578,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.45,-0.2,3.6500000000000004 -579,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.83,-1.0,1.83 -580,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.64,-1.0,1.6400000000000001 -581,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.38,-1.2,4.58 -582,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.25,0.0,4.25 -583,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,7.5,-1.4,8.9 -584,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,6.73,-0.5,7.23 -585,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.54,-0.8,3.34 -586,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.87,-1.4,5.27 -587,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.15,0.1,5.050000000000001 -588,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,6.17,-0.8,6.97 -589,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.05,-0.1,5.1499999999999995 -590,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.81,0.1,5.71 -591,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.03,-0.8,3.83 -592,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.65,0.3,5.3500000000000005 -593,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.67,-1.1,4.77 -594,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.7,-0.4,2.1 -595,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.64,-1.0,2.6399999999999997 -596,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.13,-0.7,2.83 -597,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.77,-0.6,5.369999999999999 -598,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.69,-0.1,2.79 -599,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.95,-1.3,3.25 -600,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.27,-0.4,3.67 -601,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.51,-0.5,4.01 -602,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.34,0.8,2.54 +560,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-3.92,-1.3,2.62 +561,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-4.39,0.0,4.39 +562,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-3.61,-0.7,2.91 +563,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.58,-1.2,1.7799999999999998 +564,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.62,-0.9,1.52 +565,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.06,-0.2,2.2600000000000002 +566,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.38,0.0,3.38 +567,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.51,0.1,2.4099999999999997 +568,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.99,-0.8,3.79 +569,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.01,-0.3,2.3099999999999996 +570,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-2.75,0.1,2.85 +571,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-1.03,-0.4,0.63 +572,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.05,0.0,2.05 +573,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.69,0.4,1.29 +574,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.77,-0.4,3.17 +575,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.84,-0.5,4.34 +576,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.78,-0.4,5.180000000000001 +577,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,-2.18,-0.6,1.58 +578,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.45,-0.2,3.6500000000000004 +579,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.83,-1.0,1.83 +580,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,0.64,-1.0,1.6400000000000001 +581,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.38,-1.2,4.58 +582,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.25,0.0,4.25 +583,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,7.5,-1.4,8.9 +584,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,6.73,-0.5,7.23 +585,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.54,-0.8,3.34 +586,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.87,-1.4,5.27 +587,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.15,0.1,5.050000000000001 +588,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,6.17,-0.8,6.97 +589,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.05,-0.1,5.1499999999999995 +590,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.81,0.1,5.71 +591,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.03,-0.8,3.83 +592,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,5.65,0.3,5.3500000000000005 +593,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.67,-1.1,4.77 +594,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.7,-0.4,2.1 +595,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.64,-1.0,2.6399999999999997 +596,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.13,-0.7,2.83 +597,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,4.77,-0.6,5.369999999999999 +598,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,2.69,-0.1,2.79 +599,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,1.95,-1.3,3.25 +600,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.27,-0.4,3.67 +601,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.51,-0.5,4.01 +602,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_unranked2,3.34,0.8,2.54 603,SAMPL8-16,Cyclohexane-DMF,RFE-uESE-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_3,-2.34,-1.3,1.0399999999999998 604,SAMPL8-6,Cyclohexane-DMF,RFE-uESE-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_3,-3.93,0.0,3.93 605,SAMPL8-1,Cyclohexane-DMF,RFE-uESE-3,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_3,-1.21,-0.7,0.51 diff --git 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b/physical_properties/logD/analysis/analysis_ranked/Performance_stats_by_submission/Error_plots/Absolute_Errors_all_combo_by_method.pdf index 5341cdf..7b66546 100644 Binary files a/physical_properties/logD/analysis/analysis_ranked/Performance_stats_by_submission/Error_plots/Absolute_Errors_all_combo_by_method.pdf and b/physical_properties/logD/analysis/analysis_ranked/Performance_stats_by_submission/Error_plots/Absolute_Errors_all_combo_by_method.pdf differ diff --git a/physical_properties/logD/analysis/analysis_ranked/Performance_stats_by_submission/Error_plots/Absolute_error_all_combo_by_solvent_combo.pdf b/physical_properties/logD/analysis/analysis_ranked/Performance_stats_by_submission/Error_plots/Absolute_error_all_combo_by_solvent_combo.pdf index 49f8952..6df1736 100644 Binary files a/physical_properties/logD/analysis/analysis_ranked/Performance_stats_by_submission/Error_plots/Absolute_error_all_combo_by_solvent_combo.pdf and b/physical_properties/logD/analysis/analysis_ranked/Performance_stats_by_submission/Error_plots/Absolute_error_all_combo_by_solvent_combo.pdf differ diff --git a/physical_properties/logD/analysis/analysis_ranked/logD_all_combos_dataset.csv b/physical_properties/logD/analysis/analysis_ranked/logD_all_combos_dataset.csv index 150acdd..bd85bb1 100644 --- a/physical_properties/logD/analysis/analysis_ranked/logD_all_combos_dataset.csv +++ b/physical_properties/logD/analysis/analysis_ranked/logD_all_combos_dataset.csv @@ -1,47 +1,47 @@ ,Molecule ID,Solvent-Combo,Method Name,Method Category,File Name,Predicted logD,Experimental logD,Absolute Error -0,SAMPL8-16,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.7,-1.3,0.3999999999999999 -1,SAMPL8-6,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.04,0.0,1.04 -2,SAMPL8-1,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.57,-0.7,1.27 -3,SAMPL8-16,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.86,-1.2,2.06 -4,SAMPL8-10,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.28,-0.9,0.62 -5,SAMPL8-6,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.09,-0.2,1.29 -6,SAMPL8-5,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.8,0.0,0.8 -7,SAMPL8-1,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.66,0.1,2.56 -8,SAMPL8-17,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.85,-0.8,4.05 -9,SAMPL8-16,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.04,-0.3,0.26 -10,SAMPL8-14,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.31,0.1,3.41 -11,SAMPL8-12,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.1,-0.4,2.7 -12,SAMPL8-10,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.5,0.0,1.5 -13,SAMPL8-9,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.68,0.4,2.08 -14,SAMPL8-7,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-5.5,-0.4,5.1 -15,SAMPL8-6,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.38,-0.5,0.12 -16,SAMPL8-5,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.12,-0.4,0.28 -17,SAMPL8-3,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.9,-0.6,4.300000000000001 -18,SAMPL8-1,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.81,-0.2,2.0100000000000002 -19,SAMPL8-10,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.55,-1.0,1.55 -20,SAMPL8-5,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.72,-1.2,1.92 -21,SAMPL8-16,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.06,-1.0,3.06 -22,SAMPL8-1,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,3.21,0.0,3.21 -23,SAMPL8-16,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.3,-0.5,2.8 -24,SAMPL8-14,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.86,-0.8,0.05999999999999994 -25,SAMPL8-12,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.61,-1.4,0.7899999999999999 -26,SAMPL8-10,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.48,0.1,1.38 -27,SAMPL8-9,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.94,-0.8,3.74 -28,SAMPL8-6,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.31,-0.1,2.41 -29,SAMPL8-5,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.74,0.1,1.64 -30,SAMPL8-3,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.52,-0.8,1.32 -31,SAMPL8-17,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.67,-1.4,0.7299999999999999 -32,SAMPL8-1,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,3.62,0.3,3.3200000000000003 -33,SAMPL8-5,Cyclohexane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.83,-1.1,0.73 -34,SAMPL8-16,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.05,-0.4,1.4500000000000002 -35,SAMPL8-14,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.32,-1.0,1.3199999999999998 -36,SAMPL8-12,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.49,-0.7,0.79 -37,SAMPL8-10,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.02,-0.6,0.62 -38,SAMPL8-9,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.8,-0.1,0.7000000000000001 -39,SAMPL8-7,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.92,-1.3,1.6199999999999999 -40,SAMPL8-6,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.11,-0.4,0.51 -41,SAMPL8-5,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.14,-0.5,0.64 -42,SAMPL8-1,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.5,0.8,0.7 +0,SAMPL8-16,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.7,-1.3,0.3999999999999999 +1,SAMPL8-6,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.04,0.0,1.04 +2,SAMPL8-1,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.57,-0.7,1.27 +3,SAMPL8-16,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.86,-1.2,2.06 +4,SAMPL8-10,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.28,-0.9,0.62 +5,SAMPL8-6,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.09,-0.2,1.29 +6,SAMPL8-5,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.8,0.0,0.8 +7,SAMPL8-1,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.66,0.1,2.56 +8,SAMPL8-17,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.85,-0.8,4.05 +9,SAMPL8-16,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.04,-0.3,0.26 +10,SAMPL8-14,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.31,0.1,3.41 +11,SAMPL8-12,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.1,-0.4,2.7 +12,SAMPL8-10,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.5,0.0,1.5 +13,SAMPL8-9,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.68,0.4,2.08 +14,SAMPL8-7,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-5.5,-0.4,5.1 +15,SAMPL8-6,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.38,-0.5,0.12 +16,SAMPL8-5,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.12,-0.4,0.28 +17,SAMPL8-3,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.9,-0.6,4.300000000000001 +18,SAMPL8-1,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.81,-0.2,2.0100000000000002 +19,SAMPL8-10,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.55,-1.0,1.55 +20,SAMPL8-5,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.72,-1.2,1.92 +21,SAMPL8-16,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.06,-1.0,3.06 +22,SAMPL8-1,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,3.21,0.0,3.21 +23,SAMPL8-16,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.3,-0.5,2.8 +24,SAMPL8-14,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.86,-0.8,0.05999999999999994 +25,SAMPL8-12,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.61,-1.4,0.7899999999999999 +26,SAMPL8-10,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.48,0.1,1.38 +27,SAMPL8-9,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.94,-0.8,3.74 +28,SAMPL8-6,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.31,-0.1,2.41 +29,SAMPL8-5,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.74,0.1,1.64 +30,SAMPL8-3,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.52,-0.8,1.32 +31,SAMPL8-17,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.67,-1.4,0.7299999999999999 +32,SAMPL8-1,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,3.62,0.3,3.3200000000000003 +33,SAMPL8-5,Cyclohexane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.83,-1.1,0.73 +34,SAMPL8-16,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.05,-0.4,1.4500000000000002 +35,SAMPL8-14,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.32,-1.0,1.3199999999999998 +36,SAMPL8-12,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.49,-0.7,0.79 +37,SAMPL8-10,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.02,-0.6,0.62 +38,SAMPL8-9,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.8,-0.1,0.7000000000000001 +39,SAMPL8-7,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.92,-1.3,1.6199999999999999 +40,SAMPL8-6,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.11,-0.4,0.51 +41,SAMPL8-5,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.14,-0.5,0.64 +42,SAMPL8-1,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.5,0.8,0.7 43,SAMPL8-16,Cyclohexane-DMF,COSMO-RS,Physical (QM),logD-3DS-1,-2.57,-1.3,1.2699999999999998 44,SAMPL8-6,Cyclohexane-DMF,COSMO-RS,Physical (QM),logD-3DS-1,-3.21,0.0,3.21 45,SAMPL8-1,Cyclohexane-DMF,COSMO-RS,Physical (QM),logD-3DS-1,-1.52,-0.7,0.8200000000000001 @@ -85,49 +85,49 @@ 83,SAMPL8-6,Octanol-water,COSMO-RS,Physical (QM),logD-3DS-1,-0.17,-0.4,0.23 84,SAMPL8-5,Octanol-water,COSMO-RS,Physical (QM),logD-3DS-1,0.8,-0.5,1.3 85,SAMPL8-1,Octanol-water,COSMO-RS,Physical (QM),logD-3DS-1,2.42,0.8,1.6199999999999999 -86,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.03,-1.3,4.73 -87,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-8.22,0.0,8.22 -88,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.6,-0.7,5.8999999999999995 -89,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.52,-1.2,0.32000000000000006 -90,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.09,-0.9,3.19 -91,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.77,-0.2,1.57 -92,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,0.0,0.7 -93,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.48,0.1,0.58 -94,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.59,-0.8,0.21000000000000008 -95,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.1,-0.3,0.19999999999999998 -96,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-7.02,0.1,7.119999999999999 -97,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-5.01,-0.4,4.609999999999999 -98,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.66,0.0,2.66 -99,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.39,0.4,1.79 -100,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.86,-0.4,0.45999999999999996 -101,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.01,-0.5,0.51 -102,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.7,-0.4,1.1 -103,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.18,-0.6,5.58 -104,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.46,-0.2,0.66 -105,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.27,-1.0,0.27 -106,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.07,-1.0,3.0700000000000003 -107,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,-1.2,0.5 -108,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.26,0.0,1.26 -109,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.92,-1.4,5.32 -110,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,4.62,-0.5,5.12 -111,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.73,-0.8,0.9299999999999999 -112,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.11,-1.4,1.2899999999999998 -113,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.44,0.1,0.33999999999999997 -114,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.09,-0.8,3.8899999999999997 -115,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.22,-0.1,1.32 -116,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.73,0.1,1.63 -117,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.97,-0.8,0.16999999999999993 -118,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,2.66,0.3,2.3600000000000003 -119,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-1.1,0.6900000000000002 -120,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-0.4,0.009999999999999953 -121,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.63,-1.0,1.63 -122,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.85,-0.7,1.1500000000000001 -123,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.06,-0.6,0.6599999999999999 -124,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.39,-0.1,0.29000000000000004 -125,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.68,-1.3,0.3799999999999999 -126,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.56,-0.4,0.16000000000000003 -127,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.57,-0.5,0.06999999999999995 -128,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.35,0.8,0.45000000000000007 +86,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.03,-1.3,4.73 +87,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-8.22,0.0,8.22 +88,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.6,-0.7,5.8999999999999995 +89,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.52,-1.2,0.32000000000000006 +90,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.09,-0.9,3.19 +91,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.77,-0.2,1.57 +92,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,0.0,0.7 +93,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.48,0.1,0.58 +94,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.59,-0.8,0.21000000000000008 +95,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.1,-0.3,0.19999999999999998 +96,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-7.02,0.1,7.119999999999999 +97,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-5.01,-0.4,4.609999999999999 +98,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.66,0.0,2.66 +99,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.39,0.4,1.79 +100,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.86,-0.4,0.45999999999999996 +101,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.01,-0.5,0.51 +102,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.7,-0.4,1.1 +103,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.18,-0.6,5.58 +104,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.46,-0.2,0.66 +105,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.27,-1.0,0.27 +106,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.07,-1.0,3.0700000000000003 +107,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,-1.2,0.5 +108,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.26,0.0,1.26 +109,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.92,-1.4,5.32 +110,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,4.62,-0.5,5.12 +111,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.73,-0.8,0.9299999999999999 +112,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.11,-1.4,1.2899999999999998 +113,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.44,0.1,0.33999999999999997 +114,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.09,-0.8,3.8899999999999997 +115,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.22,-0.1,1.32 +116,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.73,0.1,1.63 +117,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.97,-0.8,0.16999999999999993 +118,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,2.66,0.3,2.3600000000000003 +119,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-1.1,0.6900000000000002 +120,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-0.4,0.009999999999999953 +121,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.63,-1.0,1.63 +122,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.85,-0.7,1.1500000000000001 +123,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.06,-0.6,0.6599999999999999 +124,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.39,-0.1,0.29000000000000004 +125,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.68,-1.3,0.3799999999999999 +126,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.56,-0.4,0.16000000000000003 +127,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.57,-0.5,0.06999999999999995 +128,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.35,0.8,0.45000000000000007 129,SAMPL8-16,Cyclohexane-DMF,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,-2.34,-1.3,1.0399999999999998 130,SAMPL8-6,Cyclohexane-DMF,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,-3.93,0.0,3.93 131,SAMPL8-1,Cyclohexane-DMF,RFE-uESE-extra,Physical (QM),logD_SabatinoRodriguezPaluch_uESE_extra,-1.21,-0.7,0.51 diff --git a/physical_properties/logD/analysis/analysis_ranked/logD_dataset.csv b/physical_properties/logD/analysis/analysis_ranked/logD_dataset.csv index cc99498..3f19fe2 100644 --- a/physical_properties/logD/analysis/analysis_ranked/logD_dataset.csv +++ b/physical_properties/logD/analysis/analysis_ranked/logD_dataset.csv @@ -1,47 +1,47 @@ ,Molecule ID,Solvent-Combo,Method Name,Method Category,File Name,Predicted logD,Experimental logD,Absolute Error -0,SAMPL8-16,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.7,-1.3,0.3999999999999999 -1,SAMPL8-6,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.04,0.0,1.04 -2,SAMPL8-1,Cyclohexane-DMF,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.57,-0.7,1.27 -3,SAMPL8-16,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.86,-1.2,2.06 -4,SAMPL8-10,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.28,-0.9,0.62 -5,SAMPL8-6,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.09,-0.2,1.29 -6,SAMPL8-5,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.8,0.0,0.8 -7,SAMPL8-1,TBME-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.66,0.1,2.56 -8,SAMPL8-17,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.85,-0.8,4.05 -9,SAMPL8-16,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.04,-0.3,0.26 -10,SAMPL8-14,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.31,0.1,3.41 -11,SAMPL8-12,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.1,-0.4,2.7 -12,SAMPL8-10,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.5,0.0,1.5 -13,SAMPL8-9,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.68,0.4,2.08 -14,SAMPL8-7,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-5.5,-0.4,5.1 -15,SAMPL8-6,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.38,-0.5,0.12 -16,SAMPL8-5,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.12,-0.4,0.28 -17,SAMPL8-3,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.9,-0.6,4.300000000000001 -18,SAMPL8-1,MEK-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.81,-0.2,2.0100000000000002 -19,SAMPL8-10,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.55,-1.0,1.55 -20,SAMPL8-5,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.72,-1.2,1.92 -21,SAMPL8-16,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.06,-1.0,3.06 -22,SAMPL8-1,Heptane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,3.21,0.0,3.21 -23,SAMPL8-16,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.3,-0.5,2.8 -24,SAMPL8-14,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.86,-0.8,0.05999999999999994 -25,SAMPL8-12,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.61,-1.4,0.7899999999999999 -26,SAMPL8-10,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.48,0.1,1.38 -27,SAMPL8-9,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.94,-0.8,3.74 -28,SAMPL8-6,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,2.31,-0.1,2.41 -29,SAMPL8-5,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.74,0.1,1.64 -30,SAMPL8-3,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.52,-0.8,1.32 -31,SAMPL8-17,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.67,-1.4,0.7299999999999999 -32,SAMPL8-1,Ethyl acetate-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,3.62,0.3,3.3200000000000003 -33,SAMPL8-5,Cyclohexane-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.83,-1.1,0.73 -34,SAMPL8-16,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.05,-0.4,1.4500000000000002 -35,SAMPL8-14,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.32,-1.0,1.3199999999999998 -36,SAMPL8-12,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.49,-0.7,0.79 -37,SAMPL8-10,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.02,-0.6,0.62 -38,SAMPL8-9,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.8,-0.1,0.7000000000000001 -39,SAMPL8-7,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.92,-1.3,1.6199999999999999 -40,SAMPL8-6,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.11,-0.4,0.51 -41,SAMPL8-5,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,0.14,-0.5,0.64 -42,SAMPL8-1,Octanol-water,EC_RISM_logDexp,Physical (QM),logD-ECRISM-1,1.5,0.8,0.7 +0,SAMPL8-16,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.7,-1.3,0.3999999999999999 +1,SAMPL8-6,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.04,0.0,1.04 +2,SAMPL8-1,Cyclohexane-DMF,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.57,-0.7,1.27 +3,SAMPL8-16,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.86,-1.2,2.06 +4,SAMPL8-10,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.28,-0.9,0.62 +5,SAMPL8-6,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.09,-0.2,1.29 +6,SAMPL8-5,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.8,0.0,0.8 +7,SAMPL8-1,TBME-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.66,0.1,2.56 +8,SAMPL8-17,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.85,-0.8,4.05 +9,SAMPL8-16,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.04,-0.3,0.26 +10,SAMPL8-14,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.31,0.1,3.41 +11,SAMPL8-12,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-3.1,-0.4,2.7 +12,SAMPL8-10,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.5,0.0,1.5 +13,SAMPL8-9,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.68,0.4,2.08 +14,SAMPL8-7,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-5.5,-0.4,5.1 +15,SAMPL8-6,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.38,-0.5,0.12 +16,SAMPL8-5,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.12,-0.4,0.28 +17,SAMPL8-3,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-4.9,-0.6,4.300000000000001 +18,SAMPL8-1,MEK-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.81,-0.2,2.0100000000000002 +19,SAMPL8-10,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.55,-1.0,1.55 +20,SAMPL8-5,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.72,-1.2,1.92 +21,SAMPL8-16,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.06,-1.0,3.06 +22,SAMPL8-1,Heptane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,3.21,0.0,3.21 +23,SAMPL8-16,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.3,-0.5,2.8 +24,SAMPL8-14,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.86,-0.8,0.05999999999999994 +25,SAMPL8-12,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.61,-1.4,0.7899999999999999 +26,SAMPL8-10,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.48,0.1,1.38 +27,SAMPL8-9,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.94,-0.8,3.74 +28,SAMPL8-6,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,2.31,-0.1,2.41 +29,SAMPL8-5,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.74,0.1,1.64 +30,SAMPL8-3,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.52,-0.8,1.32 +31,SAMPL8-17,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.67,-1.4,0.7299999999999999 +32,SAMPL8-1,Ethyl acetate-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,3.62,0.3,3.3200000000000003 +33,SAMPL8-5,Cyclohexane-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.83,-1.1,0.73 +34,SAMPL8-16,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.05,-0.4,1.4500000000000002 +35,SAMPL8-14,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.32,-1.0,1.3199999999999998 +36,SAMPL8-12,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-1.49,-0.7,0.79 +37,SAMPL8-10,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.02,-0.6,0.62 +38,SAMPL8-9,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-0.8,-0.1,0.7000000000000001 +39,SAMPL8-7,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,-2.92,-1.3,1.6199999999999999 +40,SAMPL8-6,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.11,-0.4,0.51 +41,SAMPL8-5,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,0.14,-0.5,0.64 +42,SAMPL8-1,Octanol-water,EC-RISM_logDexp,Physical (QM),logD-ECRISM-1,1.5,0.8,0.7 43,SAMPL8-16,Cyclohexane-DMF,COSMO-RS,Physical (QM),logD-3DS-1,-2.57,-1.3,1.2699999999999998 44,SAMPL8-6,Cyclohexane-DMF,COSMO-RS,Physical (QM),logD-3DS-1,-3.21,0.0,3.21 45,SAMPL8-1,Cyclohexane-DMF,COSMO-RS,Physical (QM),logD-3DS-1,-1.52,-0.7,0.8200000000000001 @@ -85,49 +85,49 @@ 83,SAMPL8-6,Octanol-water,COSMO-RS,Physical (QM),logD-3DS-1,-0.17,-0.4,0.23 84,SAMPL8-5,Octanol-water,COSMO-RS,Physical (QM),logD-3DS-1,0.8,-0.5,1.3 85,SAMPL8-1,Octanol-water,COSMO-RS,Physical (QM),logD-3DS-1,2.42,0.8,1.6199999999999999 -86,SAMPL8-16,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.03,-1.3,4.73 -87,SAMPL8-6,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-8.22,0.0,8.22 -88,SAMPL8-1,Cyclohexane-DMF,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.6,-0.7,5.8999999999999995 -89,SAMPL8-16,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.52,-1.2,0.32000000000000006 -90,SAMPL8-10,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.09,-0.9,3.19 -91,SAMPL8-6,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.77,-0.2,1.57 -92,SAMPL8-5,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,0.0,0.7 -93,SAMPL8-1,TBME-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.48,0.1,0.58 -94,SAMPL8-17,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.59,-0.8,0.21000000000000008 -95,SAMPL8-16,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.1,-0.3,0.19999999999999998 -96,SAMPL8-14,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-7.02,0.1,7.119999999999999 -97,SAMPL8-12,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-5.01,-0.4,4.609999999999999 -98,SAMPL8-10,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.66,0.0,2.66 -99,SAMPL8-9,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.39,0.4,1.79 -100,SAMPL8-7,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.86,-0.4,0.45999999999999996 -101,SAMPL8-6,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.01,-0.5,0.51 -102,SAMPL8-5,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.7,-0.4,1.1 -103,SAMPL8-3,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.18,-0.6,5.58 -104,SAMPL8-1,MEK-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.46,-0.2,0.66 -105,SAMPL8-16,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.27,-1.0,0.27 -106,SAMPL8-10,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.07,-1.0,3.0700000000000003 -107,SAMPL8-5,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,-1.2,0.5 -108,SAMPL8-1,Heptane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.26,0.0,1.26 -109,SAMPL8-17,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.92,-1.4,5.32 -110,SAMPL8-16,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,4.62,-0.5,5.12 -111,SAMPL8-14,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.73,-0.8,0.9299999999999999 -112,SAMPL8-12,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.11,-1.4,1.2899999999999998 -113,SAMPL8-10,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.44,0.1,0.33999999999999997 -114,SAMPL8-9,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.09,-0.8,3.8899999999999997 -115,SAMPL8-6,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.22,-0.1,1.32 -116,SAMPL8-5,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.73,0.1,1.63 -117,SAMPL8-3,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.97,-0.8,0.16999999999999993 -118,SAMPL8-1,Ethyl acetate-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,2.66,0.3,2.3600000000000003 -119,SAMPL8-5,Cyclohexane-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-1.1,0.6900000000000002 -120,SAMPL8-16,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-0.4,0.009999999999999953 -121,SAMPL8-14,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.63,-1.0,1.63 -122,SAMPL8-12,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.85,-0.7,1.1500000000000001 -123,SAMPL8-10,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.06,-0.6,0.6599999999999999 -124,SAMPL8-9,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.39,-0.1,0.29000000000000004 -125,SAMPL8-7,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.68,-1.3,0.3799999999999999 -126,SAMPL8-6,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.56,-0.4,0.16000000000000003 -127,SAMPL8-5,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.57,-0.5,0.06999999999999995 -128,SAMPL8-1,Octanol-water,Molecular Dynamics Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.35,0.8,0.45000000000000007 +86,SAMPL8-16,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.03,-1.3,4.73 +87,SAMPL8-6,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-8.22,0.0,8.22 +88,SAMPL8-1,Cyclohexane-DMF,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.6,-0.7,5.8999999999999995 +89,SAMPL8-16,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.52,-1.2,0.32000000000000006 +90,SAMPL8-10,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.09,-0.9,3.19 +91,SAMPL8-6,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.77,-0.2,1.57 +92,SAMPL8-5,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,0.0,0.7 +93,SAMPL8-1,TBME-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.48,0.1,0.58 +94,SAMPL8-17,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.59,-0.8,0.21000000000000008 +95,SAMPL8-16,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.1,-0.3,0.19999999999999998 +96,SAMPL8-14,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-7.02,0.1,7.119999999999999 +97,SAMPL8-12,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-5.01,-0.4,4.609999999999999 +98,SAMPL8-10,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.66,0.0,2.66 +99,SAMPL8-9,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.39,0.4,1.79 +100,SAMPL8-7,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.86,-0.4,0.45999999999999996 +101,SAMPL8-6,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.01,-0.5,0.51 +102,SAMPL8-5,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.7,-0.4,1.1 +103,SAMPL8-3,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-6.18,-0.6,5.58 +104,SAMPL8-1,MEK-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.46,-0.2,0.66 +105,SAMPL8-16,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.27,-1.0,0.27 +106,SAMPL8-10,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-4.07,-1.0,3.0700000000000003 +107,SAMPL8-5,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.7,-1.2,0.5 +108,SAMPL8-1,Heptane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.26,0.0,1.26 +109,SAMPL8-17,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.92,-1.4,5.32 +110,SAMPL8-16,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,4.62,-0.5,5.12 +111,SAMPL8-14,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.73,-0.8,0.9299999999999999 +112,SAMPL8-12,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.11,-1.4,1.2899999999999998 +113,SAMPL8-10,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.44,0.1,0.33999999999999997 +114,SAMPL8-9,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,3.09,-0.8,3.8899999999999997 +115,SAMPL8-6,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.22,-0.1,1.32 +116,SAMPL8-5,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,1.73,0.1,1.63 +117,SAMPL8-3,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.97,-0.8,0.16999999999999993 +118,SAMPL8-1,Ethyl acetate-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,2.66,0.3,2.3600000000000003 +119,SAMPL8-5,Cyclohexane-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-1.1,0.6900000000000002 +120,SAMPL8-16,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.41,-0.4,0.009999999999999953 +121,SAMPL8-14,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-2.63,-1.0,1.63 +122,SAMPL8-12,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.85,-0.7,1.1500000000000001 +123,SAMPL8-10,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.06,-0.6,0.6599999999999999 +124,SAMPL8-9,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.39,-0.1,0.29000000000000004 +125,SAMPL8-7,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-1.68,-1.3,0.3799999999999999 +126,SAMPL8-6,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.56,-0.4,0.16000000000000003 +127,SAMPL8-5,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,-0.57,-0.5,0.06999999999999995 +128,SAMPL8-1,Octanol-water,MD Fingerprints (MDFPs),Mixed,logD_SAMPL8_ShuzheWang_ranked,0.35,0.8,0.45000000000000007 129,SAMPL8-17,MEK-water,IEFPCM-MST,Physical (QM),logD-IEFPCMMST-1,1.76,-0.8,2.56 130,SAMPL8-16,MEK-water,IEFPCM-MST,Physical (QM),logD-IEFPCMMST-1,-0.9,-0.3,0.6000000000000001 131,SAMPL8-14,MEK-water,IEFPCM-MST,Physical (QM),logD-IEFPCMMST-1,-3.05,0.1,3.15 diff --git a/physical_properties/logD/analysis/functions_analysis_logD.py b/physical_properties/logD/analysis/functions_analysis_logD.py index 92af60d..f27ee64 100644 --- a/physical_properties/logD/analysis/functions_analysis_logD.py +++ b/physical_properties/logD/analysis/functions_analysis_logD.py @@ -75,7 +75,7 @@ def getperformancestatsbysubmission(dataset,output_directory): # Correlation Plots sns.set_theme() - join_plot = sns.jointplot(submission_data.loc[:,"Experimental logD"],submission_data.loc[:,"Predicted logD"],kind="reg") + join_plot = sns.jointplot(x=submission_data.loc[:,"Experimental logD"],y=submission_data.loc[:,"Predicted logD"],kind="reg") ## Adding Diagonal line to plot with errors ### Find extreme values to make axes equal. @@ -115,29 +115,31 @@ def getperformancestatsbysubmission(dataset,output_directory): corr_stats_df_by_submission.to_csv(corr_plots_dir+"corr_stats_all_combos"+".csv") # Absolute Error Plots by Method and hued by method category - plt.figure(figsize=(15,10)) + plt.figure(figsize=(15,5)) sns.set_theme() sns.barplot(x='Method Name',y='Absolute Error', hue = 'Method Category',palette="Set1",data = dataset,dodge=False) - plt.xlabel("Method",fontsize = 16) - plt.ylabel("Absolute Error",fontsize = 16) - plt.title("Absolute Error Plot based on Method-All Solvent Combinations",fontsize=18) + plt.xlabel("Method",fontsize = 18) + plt.ylabel("Absolute Error",fontsize = 18) + plt.title("Absolute Error Plot Based on Method-All Solvent Combinations",fontsize=18) plt.legend(loc="best") plt.gcf().subplots_adjust(bottom=0.35) - plt.xticks(rotation=90) + plt.yticks(fontsize=14) + plt.xticks(rotation=60, fontsize=16) error_plots_dir = output_directory+"Performance_stats_by_submission/"+"Error_plots/" if not os.path.exists(error_plots_dir): os.makedirs(error_plots_dir) plt.savefig(error_plots_dir+"Absolute_Errors_all_combo_by_method"+".pdf") # Absolute error plot for all solvent combinations - plt.figure(figsize=(15,10)) + plt.figure(figsize=(15,5)) sns.set_theme() sns.barplot(x='Solvent-Combo',y='Absolute Error',palette = 'husl',data = dataset,dodge=False) - plt.xlabel("Solvent Combinations",fontsize = 16) - plt.ylabel("Absolute Error",fontsize = 16) - plt.title("Absolute Error Plot based on Solvent Combinations",fontsize=18) - plt.gcf().subplots_adjust(bottom=0.25) - plt.xticks(rotation=90) + plt.xlabel("Solvent Combinations",fontsize = 18) + plt.ylabel("Absolute Error",fontsize = 18) + plt.title("Absolute Error Plot Based on Solvent Combinations",fontsize=18) + plt.gcf().subplots_adjust(bottom=0.35) + plt.yticks(fontsize=14) + plt.xticks(rotation=60, fontsize=18) plt.savefig(error_plots_dir+"Absolute_error_all_combo_by_solvent_combo"+".pdf") return corr_stats_df_by_submission