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results_renin_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} 0.02 (0.04) & {\cellcolor[HTML]{D4EFEC}} \color[HTML]{000000} 0.21 (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} 0.08 (2.79) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 40.1 (48.9) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{E9F7FA}} \color[HTML]{000000} 9.5 (18.6) & {\cellcolor[HTML]{006529}} \color[HTML]{F1F1F1} 89.7 (24.7) \\
maxsim ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 0.02 (0.04) & {\cellcolor[HTML]{DBF1F1}} \color[HTML]{000000} 0.18 (0.08) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{E5F5F9}} \color[HTML]{000000} 12.58 (33.16) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{90D4C3}} \color[HTML]{000000} 39.6 (47.9) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{87D0BC}} \color[HTML]{000000} 42.0 (44.2) & {\cellcolor[HTML]{2E9756}} \color[HTML]{F1F1F1} 70.4 (45.2) \\
maxsim ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.03 (0.04) & {\cellcolor[HTML]{DFF3F5}} \color[HTML]{000000} 0.16 (0.08) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 14.45 (35.16) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.08 (2.79) & {\cellcolor[HTML]{2F9858}} \color[HTML]{F1F1F1} 70.0 (45.8) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.1 (0.2) & {\cellcolor[HTML]{61BF9E}} \color[HTML]{000000} 51.7 (45.8) & {\cellcolor[HTML]{88D1BD}} \color[HTML]{000000} 41.6 (46.9) \\
maxsim ap & {\cellcolor[HTML]{ECF8FB}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 0.01 (0.01) & {\cellcolor[HTML]{CDECE6}} \color[HTML]{000000} 0.25 (0.06) & {\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} 0.0 (0.0) & {\cellcolor[HTML]{D6F0EE}} \color[HTML]{000000} 20.0 (40.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{E7F6F9}} \color[HTML]{000000} 11.2 (29.7) & {\cellcolor[HTML]{95D6C6}} \color[HTML]{000000} 38.6 (47.3) \\
range qed & {\cellcolor[HTML]{EFF9FB}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.01 (0.01) & {\cellcolor[HTML]{CCECE6}} \color[HTML]{000000} 0.25 (0.03) & {\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} 1.72 (13.0) & {\cellcolor[HTML]{EFF9FB}} \color[HTML]{000000} 6.17 (24.06) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.3 (0.7) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 2.6 (2.6) & {\cellcolor[HTML]{C8EBE4}} \color[HTML]{000000} 25.9 (37.9) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.6 (2.3) \\
range ecfp4 & {\cellcolor[HTML]{EDF8FB}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.01 (0.0) & {\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} 2.34 (15.13) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.56 (12.4) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.8 (0.0) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.6 (0.0) & {\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} 6.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.25 (0.0) & {\cellcolor[HTML]{62C09F}} \color[HTML]{000000} 0.51 (0.0) & {\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} 95.31 (21.14) & {\cellcolor[HTML]{3BA76C}} \color[HTML]{F1F1F1} 64.92 (47.72) & {\cellcolor[HTML]{3AA66A}} \color[HTML]{F1F1F1} 65.5 (0.5) & {\cellcolor[HTML]{004D1F}} \color[HTML]{F1F1F1} 97.2 (0.6) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 0.01 (0.01) & {\cellcolor[HTML]{C5E9E2}} \color[HTML]{000000} 0.27 (0.01) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{005924}} \color[HTML]{F1F1F1} 93.44 (24.76) & {\cellcolor[HTML]{DFF3F4}} \color[HTML]{000000} 15.62 (36.31) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{72C7AD}} \color[HTML]{000000} 47.0 (4.2) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 39.8 (40.7) \\
range physchem range ap & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 7.7 (1.35) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.28 (0.01) & {\cellcolor[HTML]{5EBE9B}} \color[HTML]{000000} 0.53 (0.01) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{005B25}} \color[HTML]{F1F1F1} 92.89 (25.7) & {\cellcolor[HTML]{005321}} \color[HTML]{F1F1F1} 95.0 (21.79) & {\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 range ecfp4 & {\cellcolor[HTML]{EFF9FB}} \color[HTML]{000000} 7.0 (0.45) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.24 (0.0) & {\cellcolor[HTML]{61BF9E}} \color[HTML]{000000} 0.52 (0.0) & {\cellcolor[HTML]{65C2A3}} \color[HTML]{000000} 50.0 (0.0) & {\cellcolor[HTML]{65C2A3}} \color[HTML]{000000} 50.0 (0.0) & {\cellcolor[HTML]{006227}} \color[HTML]{F1F1F1} 90.94 (28.71) & {\cellcolor[HTML]{0B7734}} \color[HTML]{F1F1F1} 83.2 (37.38) & {\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 range ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 6.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.22 (0.01) & {\cellcolor[HTML]{62C09F}} \color[HTML]{000000} 0.51 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{005C25}} \color[HTML]{F1F1F1} 92.19 (26.84) & {\cellcolor[HTML]{006D2C}} \color[HTML]{F1F1F1} 87.11 (33.51) & {\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]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem range ecfp4 counts & {\cellcolor[HTML]{EDF8FB}} \color[HTML]{000000} 6.9 (0.94) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.27 (0.01) & {\cellcolor[HTML]{5ABB95}} \color[HTML]{F1F1F1} 0.54 (0.0) & {\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} 90.08 (29.9) & {\cellcolor[HTML]{006B2B}} \color[HTML]{F1F1F1} 88.2 (32.26) & {\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]{F7FCFD}} \color[HTML]{000000} 0.01 (0.01) & {\cellcolor[HTML]{C2E8E0}} \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]{004D1F}} \color[HTML]{F1F1F1} 97.11 (16.75) & {\cellcolor[HTML]{DBF2F2}} \color[HTML]{000000} 17.5 (38.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{7DCCB5}} \color[HTML]{000000} 44.4 (9.6) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 40.1 (39.8) \\
range physchem maxsim ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{CEEDE8}} \color[HTML]{000000} 0.24 (0.0) & {\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} 98.91 (10.4) & {\cellcolor[HTML]{EDF8FB}} \color[HTML]{000000} 6.95 (25.44) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{77C9B0}} \color[HTML]{000000} 45.9 (5.4) & {\cellcolor[HTML]{319C5C}} \color[HTML]{F1F1F1} 68.9 (40.9) \\
range physchem maxsim ap & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.01 (0.01) & {\cellcolor[HTML]{C7EAE3}} \color[HTML]{000000} 0.26 (0.01) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{005120}} \color[HTML]{F1F1F1} 95.94 (19.74) & {\cellcolor[HTML]{DBF1F1}} \color[HTML]{000000} 17.73 (38.2) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{78CAB1}} \color[HTML]{000000} 45.6 (6.8) & {\cellcolor[HTML]{A7DDD1}} \color[HTML]{000000} 34.1 (31.0) \\
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}