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results_11bhsd_oxathiazines_raw.tex
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results_11bhsd_oxathiazines_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} 0.01 (0.02) & {\cellcolor[HTML]{BFE7DE}} \color[HTML]{000000} 0.28 (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} 0.09 (2.94) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{1A843F}} \color[HTML]{F1F1F1} 77.8 (41.6) & {\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) \\
maxsim ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.04 (0.04) & {\cellcolor[HTML]{CCECE6}} \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} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{006428}} \color[HTML]{F1F1F1} 90.0 (30.0) & {\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) \\
maxsim ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.05 (0.05) & {\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]{F7FCFD}} \color[HTML]{000000} 0.08 (2.79) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (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) \\
maxsim ap & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.01 (0.04) & {\cellcolor[HTML]{CFEDE8}} \color[HTML]{000000} 0.24 (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} 0.0 (0.0) & {\cellcolor[HTML]{006428}} \color[HTML]{F1F1F1} 90.0 (30.0) & {\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) \\
range qed & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.01 (0.03) & {\cellcolor[HTML]{BFE7DE}} \color[HTML]{000000} 0.28 (0.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{EEF8FB}} \color[HTML]{000000} 6.56 (24.76) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.23 (4.84) & {\cellcolor[HTML]{A5DDD0}} \color[HTML]{000000} 34.6 (40.3) & {\cellcolor[HTML]{DAF1F1}} \color[HTML]{000000} 18.3 (29.7) & {\cellcolor[HTML]{CDECE7}} \color[HTML]{000000} 24.3 (37.8) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
range ecfp4 & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{E6F5F9}} \color[HTML]{000000} 0.11 (0.04) & {\cellcolor[HTML]{C8EBE4}} \color[HTML]{000000} 0.26 (0.03) & {\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} 99.92 (2.79) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.16 (3.95) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.2 (0.3) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range ecfp4 counts & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.9 (0.7) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.12 (0.01) & {\cellcolor[HTML]{84CFB9}} \color[HTML]{000000} 0.43 (0.02) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.2 (0.4) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.61 (6.24) & {\cellcolor[HTML]{C5E9E2}} \color[HTML]{000000} 26.56 (44.17) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{107A37}} \color[HTML]{F1F1F1} 82.0 (9.2) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00481D}} \color[HTML]{F1F1F1} 98.5 (3.2) \\
range physchem & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.02 (0.06) & {\cellcolor[HTML]{C8EBE4}} \color[HTML]{000000} 0.26 (0.05) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{BFE7DE}} \color[HTML]{000000} 28.2 (45.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.39 (6.24) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{208843}} \color[HTML]{F1F1F1} 76.1 (36.1) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) \\
range physchem range ap & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.6 (0.8) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.09 (0.05) & {\cellcolor[HTML]{90D4C3}} \color[HTML]{000000} 0.4 (0.05) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{117B38}} \color[HTML]{F1F1F1} 81.33 (38.97) & {\cellcolor[HTML]{85CFBB}} \color[HTML]{000000} 42.19 (49.39) & {\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} 99.8 (0.5) & {\cellcolor[HTML]{B8E4DB}} \color[HTML]{000000} 30.0 (45.8) \\
range physchem range ecfp4 & {\cellcolor[HTML]{F3FAFC}} \color[HTML]{000000} 1.6 (0.49) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 0.14 (0.01) & {\cellcolor[HTML]{92D5C4}} \color[HTML]{000000} 0.39 (0.02) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{00471C}} \color[HTML]{F1F1F1} 99.06 (9.64) & {\cellcolor[HTML]{AADFD3}} \color[HTML]{000000} 33.28 (47.12) & {\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]{00471C}} \color[HTML]{F1F1F1} 99.1 (2.8) \\
range physchem range ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 3.0 (1.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.15 (0.02) & {\cellcolor[HTML]{7DCCB5}} \color[HTML]{000000} 0.44 (0.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{005221}} \color[HTML]{F1F1F1} 95.55 (20.63) & {\cellcolor[HTML]{7ACBB3}} \color[HTML]{000000} 45.08 (49.76) & {\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]{18823D}} \color[HTML]{F1F1F1} 78.5 (39.4) \\
range physchem range ecfp4 counts & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 3.7 (1.49) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.16 (0.02) & {\cellcolor[HTML]{75C9AF}} \color[HTML]{000000} 0.46 (0.02) & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 4.7 (4.3) & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 4.0 (4.0) & {\cellcolor[HTML]{00481D}} \color[HTML]{F1F1F1} 98.75 (11.11) & {\cellcolor[HTML]{55B98F}} \color[HTML]{F1F1F1} 55.7 (49.67) & {\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]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem maxsim ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F3FAFC}} \color[HTML]{000000} 0.03 (0.03) & {\cellcolor[HTML]{CAEBE5}} \color[HTML]{000000} 0.26 (0.03) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{3BA76C}} \color[HTML]{F1F1F1} 65.0 (47.7) & {\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]{005221}} \color[HTML]{F1F1F1} 95.5 (7.2) & {\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]{F6FCFD}} \color[HTML]{000000} 0.08 (0.06) & {\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]{1D8640}} \color[HTML]{F1F1F1} 77.03 (42.06) & {\cellcolor[HTML]{D1EEEA}} \color[HTML]{000000} 22.27 (41.6) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{107A37}} \color[HTML]{F1F1F1} 81.8 (29.1) & {\cellcolor[HTML]{D6F0EE}} \color[HTML]{000000} 20.0 (40.0) \\
range physchem maxsim ap & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.07 (0.09) & {\cellcolor[HTML]{B8E4DB}} \color[HTML]{000000} 0.3 (0.05) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{5CBD98}} \color[HTML]{F1F1F1} 53.2 (49.9) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.23 (4.84) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{004E1F}} \color[HTML]{F1F1F1} 96.6 (8.5) & {\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}