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results_11bhsd_full_raw.tex
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results_11bhsd_full_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]{D8F0EF}} \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]{F3FAFC}} \color[HTML]{000000} 2.97 (16.97) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.08 (2.79) & {\cellcolor[HTML]{E8F6FA}} \color[HTML]{000000} 10.6 (29.8) & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.3 (2.4) & {\cellcolor[HTML]{E3F4F8}} \color[HTML]{000000} 13.6 (29.7) & {\cellcolor[HTML]{B8E4DB}} \color[HTML]{000000} 30.0 (45.8) \\
maxsim ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{CDECE6}} \color[HTML]{000000} 0.25 (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} 0.08 (2.79) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 40.0 (49.0) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 2.1 (6.3) & {\cellcolor[HTML]{D7F0EE}} \color[HTML]{000000} 19.8 (37.8) & {\cellcolor[HTML]{E9F7FA}} \color[HTML]{000000} 10.0 (30.0) \\
maxsim ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D3EEEB}} \color[HTML]{000000} 0.22 (0.06) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 2.58 (15.85) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{B0E1D6}} \color[HTML]{000000} 32.0 (33.7) & {\cellcolor[HTML]{EBF7FA}} \color[HTML]{000000} 8.6 (13.6) & {\cellcolor[HTML]{78CAB1}} \color[HTML]{000000} 45.3 (46.6) & {\cellcolor[HTML]{D8F0EF}} \color[HTML]{000000} 19.1 (38.3) \\
maxsim ap & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.1 (0.3) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{CDECE7}} \color[HTML]{000000} 0.25 (0.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 2.5 (15.61) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.86 (9.23) & {\cellcolor[HTML]{B7E4DA}} \color[HTML]{000000} 30.2 (42.8) & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 5.4 (8.4) & {\cellcolor[HTML]{BAE5DC}} \color[HTML]{000000} 29.5 (36.6) & {\cellcolor[HTML]{DBF2F2}} \color[HTML]{000000} 17.2 (34.4) \\
range qed & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{C8EBE4}} \color[HTML]{000000} 0.26 (0.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.62 (7.88) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.39 (6.24) & {\cellcolor[HTML]{CDECE7}} \color[HTML]{000000} 24.5 (38.5) & {\cellcolor[HTML]{88D1BD}} \color[HTML]{000000} 41.7 (38.5) & {\cellcolor[HTML]{60BF9C}} \color[HTML]{000000} 52.1 (40.2) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
range ecfp4 & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.2 (0.4) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D5EFED}} \color[HTML]{000000} 0.21 (0.04) & {\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} 0.23 (4.84) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.08 (2.79) & {\cellcolor[HTML]{D1EEE9}} \color[HTML]{000000} 22.8 (39.0) & {\cellcolor[HTML]{E2F4F7}} \color[HTML]{000000} 14.1 (18.5) & {\cellcolor[HTML]{2A9350}} \color[HTML]{F1F1F1} 72.0 (42.6) & {\cellcolor[HTML]{48B27F}} \color[HTML]{F1F1F1} 59.8 (48.7) \\
range ecfp4 counts & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.1 (0.3) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{C0E7DF}} \color[HTML]{000000} 0.28 (0.03) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.6 (1.3) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.6 (1.3) & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 3.59 (18.61) & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 4.06 (19.74) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 40.1 (40.9) & {\cellcolor[HTML]{74C8AE}} \color[HTML]{000000} 46.7 (14.6) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{329D5E}} \color[HTML]{F1F1F1} 68.6 (44.2) \\
range physchem & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{BCE6DD}} \color[HTML]{000000} 0.29 (0.04) & {\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]{F5FBFC}} \color[HTML]{000000} 1.64 (12.7) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{005924}} \color[HTML]{F1F1F1} 93.5 (14.8) & {\cellcolor[HTML]{C0E7DF}} \color[HTML]{000000} 27.8 (42.9) \\
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]{AFE1D5}} \color[HTML]{000000} 0.32 (0.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.09 (10.4) & {\cellcolor[HTML]{EBF7FA}} \color[HTML]{000000} 8.91 (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} 99.9 (0.2) & {\cellcolor[HTML]{E9F7FA}} \color[HTML]{000000} 9.8 (28.8) \\
range physchem range ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.1 (0.3) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.01) & {\cellcolor[HTML]{C0E7DF}} \color[HTML]{000000} 0.28 (0.03) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{E3F4F8}} \color[HTML]{000000} 13.44 (34.11) & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 5.16 (22.11) & {\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]{44AF79}} \color[HTML]{F1F1F1} 61.4 (47.4) \\
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]{C5E9E2}} \color[HTML]{000000} 0.27 (0.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{E9F7FA}} \color[HTML]{000000} 9.61 (29.47) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.31 (5.58) & {\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]{D6F0EE}} \color[HTML]{000000} 20.0 (40.0) \\
range physchem range ecfp4 counts & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.2 (0.4) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{B0E1D6}} \color[HTML]{000000} 0.32 (0.05) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.7 (1.3) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.6 (1.3) & {\cellcolor[HTML]{C7EAE3}} \color[HTML]{000000} 26.17 (43.96) & {\cellcolor[HTML]{B0E1D6}} \color[HTML]{000000} 31.64 (46.51) & {\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]{2D9655}} \color[HTML]{F1F1F1} 70.9 (40.8) \\
range physchem maxsim ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.1 (0.3) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{C4E9E1}} \color[HTML]{000000} 0.27 (0.04) & {\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]{F7FCFD}} \color[HTML]{000000} 0.31 (5.58) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{006428}} \color[HTML]{F1F1F1} 89.8 (18.7) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.1 (0.2) \\
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]{C7EAE3}} \color[HTML]{000000} 0.26 (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} 3.75 (19.0) & {\cellcolor[HTML]{F3FAFC}} \color[HTML]{000000} 2.97 (16.97) & {\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]{E9F7FA}} \color[HTML]{000000} 9.9 (29.8) \\
range physchem maxsim ap & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.1 (0.3) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{B7E4DA}} \color[HTML]{000000} 0.3 (0.03) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.39 (6.24) & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.17 (10.76) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{026F2E}} \color[HTML]{F1F1F1} 86.5 (25.4) & {\cellcolor[HTML]{D6F0EE}} \color[HTML]{000000} 20.0 (40.0) \\
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}