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results_11bhsd_ureas_raw.tex
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results_11bhsd_ureas_raw.tex
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\begin{tabular}{llllllllllll}
& Number of clusters & Entropies & Internal diversity & Actives recovered at distance <0.1 & Actives recovered & Valid SAS & Valid QED & Valid cycle sizes & Valid MW & Valid het-het bonds & Unpaired electrons \\
smiles validity ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{CEEDE8}} \color[HTML]{000000} 0.24 (0.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 5.31 (22.43) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.02 (10.03) & {\cellcolor[HTML]{C8EBE4}} \color[HTML]{000000} 25.9 (38.8) & {\cellcolor[HTML]{EBF7FA}} \color[HTML]{000000} 8.6 (22.3) & {\cellcolor[HTML]{9DDACB}} \color[HTML]{000000} 36.6 (43.3) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
maxsim ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D9F1F0}} \color[HTML]{000000} 0.19 (0.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 3.44 (18.22) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D6F0EE}} \color[HTML]{000000} 20.0 (40.0) & {\cellcolor[HTML]{EDF8FB}} \color[HTML]{000000} 6.7 (20.2) & {\cellcolor[HTML]{E6F5F9}} \color[HTML]{000000} 11.9 (23.3) & {\cellcolor[HTML]{D6F0EE}} \color[HTML]{000000} 20.0 (40.0) \\
maxsim ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D2EEEB}} \color[HTML]{000000} 0.22 (0.07) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.3 (11.34) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D5EFED}} \color[HTML]{000000} 20.3 (35.3) & {\cellcolor[HTML]{EEF8FB}} \color[HTML]{000000} 6.3 (10.4) & {\cellcolor[HTML]{CCECE6}} \color[HTML]{000000} 25.3 (39.5) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
maxsim ap & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D1EEEA}} \color[HTML]{000000} 0.22 (0.03) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.31 (5.58) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{2F9A59}} \color[HTML]{F1F1F1} 69.5 (45.5) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{E4F5F8}} \color[HTML]{000000} 12.9 (30.3) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
range qed & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{DAF1F1}} \color[HTML]{000000} 0.18 (0.06) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.56 (12.4) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.7 (1.7) & {\cellcolor[HTML]{EFF9FB}} \color[HTML]{000000} 5.7 (15.8) & {\cellcolor[HTML]{39A569}} \color[HTML]{F1F1F1} 65.7 (44.3) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
range ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{E5F5F9}} \color[HTML]{000000} 0.13 (0.05) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.4 (0.5) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.4 (0.5) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.47 (6.83) & {\cellcolor[HTML]{E3F4F8}} \color[HTML]{000000} 13.36 (34.02) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.1 (2.3) & {\cellcolor[HTML]{E5F5F9}} \color[HTML]{000000} 12.7 (19.4) & {\cellcolor[HTML]{00471C}} \color[HTML]{F1F1F1} 99.0 (3.0) & {\cellcolor[HTML]{157F3B}} \color[HTML]{F1F1F1} 80.0 (40.0) \\
range ecfp4 counts & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{B0E1D6}} \color[HTML]{000000} 0.32 (0.03) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 2.0 (0.8) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.1 (0.4) & {\cellcolor[HTML]{D1EEEA}} \color[HTML]{000000} 22.58 (41.81) & {\cellcolor[HTML]{55B98F}} \color[HTML]{F1F1F1} 55.55 (49.69) & {\cellcolor[HTML]{9FDACC}} \color[HTML]{000000} 36.0 (26.2) & {\cellcolor[HTML]{00471C}} \color[HTML]{F1F1F1} 99.0 (3.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{067230}} \color[HTML]{F1F1F1} 85.4 (30.4) \\
range physchem & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{C2E8E0}} \color[HTML]{000000} 0.28 (0.05) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.16 (3.95) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00692A}} \color[HTML]{F1F1F1} 88.6 (29.6) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
range physchem range ap & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{ACDFD4}} \color[HTML]{000000} 0.33 (0.02) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.08 (2.79) & {\cellcolor[HTML]{C4E9E1}} \color[HTML]{000000} 26.95 (44.37) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.1 (0.2) \\
range physchem range ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{BDE6DE}} \color[HTML]{000000} 0.29 (0.04) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.1 (0.6) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.9 (0.5) & {\cellcolor[HTML]{BCE6DD}} \color[HTML]{000000} 29.22 (45.48) & {\cellcolor[HTML]{72C7AD}} \color[HTML]{000000} 46.95 (49.91) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{1D8640}} \color[HTML]{F1F1F1} 77.2 (39.4) \\
range physchem range ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{B7E4DA}} \color[HTML]{000000} 0.3 (0.02) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 4.84 (21.47) & {\cellcolor[HTML]{D8F0EF}} \color[HTML]{000000} 18.83 (39.09) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00491D}} \color[HTML]{F1F1F1} 98.2 (3.2) & {\cellcolor[HTML]{D3EEEB}} \color[HTML]{000000} 21.6 (37.3) \\
range physchem range ecfp4 counts & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{B4E2D8}} \color[HTML]{000000} 0.31 (0.02) & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 3.9 (3.5) & {\cellcolor[HTML]{F3FAFC}} \color[HTML]{000000} 3.1 (3.4) & {\cellcolor[HTML]{16803C}} \color[HTML]{F1F1F1} 79.45 (40.4) & {\cellcolor[HTML]{006027}} \color[HTML]{F1F1F1} 91.09 (28.48) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{17813D}} \color[HTML]{F1F1F1} 79.2 (39.6) \\
range physchem maxsim ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{BFE7DE}} \color[HTML]{000000} 0.28 (0.02) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.08 (2.79) & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 4.61 (20.97) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{28914D}} \color[HTML]{F1F1F1} 73.0 (33.2) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
range physchem maxsim ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{BDE6DE}} \color[HTML]{000000} 0.29 (0.02) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00491D}} \color[HTML]{F1F1F1} 98.0 (5.1) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
range physchem maxsim ap & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{BFE7DE}} \color[HTML]{000000} 0.28 (0.05) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{EFF9FB}} \color[HTML]{000000} 5.62 (23.04) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{0C7735}} \color[HTML]{F1F1F1} 82.9 (33.6) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
dummy_low & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0 \\
dummy_high & {\cellcolor[HTML]{E9F7FA}} \color[HTML]{000000} 10 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100 \\
\end{tabular}