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results_jak2_raw.tex
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results_jak2_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]{D1EEE9}} \color[HTML]{000000} 0.23 (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} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.8 (1.6) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 3.4 (10.1) & {\cellcolor[HTML]{67C2A5}} \color[HTML]{000000} 49.7 (49.7) \\
filters validity ecfp4 & {\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 (0.03) & {\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} 2.81 (16.53) & {\cellcolor[HTML]{DAF1F1}} \color[HTML]{000000} 18.05 (38.46) & {\cellcolor[HTML]{D8F0EF}} \color[HTML]{000000} 18.8 (35.4) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{56BA91}} \color[HTML]{F1F1F1} 55.2 (44.7) \\
maxsim ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D7F0EE}} \color[HTML]{000000} 0.2 (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]{E9F7FA}} \color[HTML]{000000} 10.0 (30.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{A5DDD0}} \color[HTML]{000000} 34.7 (44.0) & {\cellcolor[HTML]{2F9858}} \color[HTML]{F1F1F1} 69.9 (45.8) \\
maxsim ecfp6 & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D5EFED}} \color[HTML]{000000} 0.21 (0.07) & {\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]{EEF8FB}} \color[HTML]{000000} 6.33 (24.35) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{B5E3D9}} \color[HTML]{000000} 30.5 (30.1) & {\cellcolor[HTML]{5DBD99}} \color[HTML]{000000} 53.0 (47.8) \\
maxsim ap & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 1.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\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]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 0.94 (9.64) & {\cellcolor[HTML]{DBF1F1}} \color[HTML]{000000} 17.6 (35.6) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{3CA86D}} \color[HTML]{F1F1F1} 64.6 (34.3) & {\cellcolor[HTML]{D1EEEA}} \color[HTML]{000000} 22.3 (39.3) \\
range qed & {\cellcolor[HTML]{F4FBFC}} \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 (0.04) & {\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} 0.0 (0.0) & {\cellcolor[HTML]{DDF2F3}} \color[HTML]{000000} 16.48 (37.1) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{38A367}} \color[HTML]{F1F1F1} 66.2 (35.7) & {\cellcolor[HTML]{67C2A5}} \color[HTML]{000000} 49.8 (49.8) \\
range ecfp4 & {\cellcolor[HTML]{EEF8FB}} \color[HTML]{000000} 2.0 (0.45) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.05 (0.05) & {\cellcolor[HTML]{C5E9E2}} \color[HTML]{000000} 0.27 (0.08) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{ADE0D4}} \color[HTML]{000000} 32.66 (46.9) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 14.77 (35.48) & {\cellcolor[HTML]{C0E7DF}} \color[HTML]{000000} 27.8 (34.6) & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.6 (2.9) & {\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]{F5FBFD}} \color[HTML]{000000} 2.7 (0.9) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.05 (0.03) & {\cellcolor[HTML]{90D4C3}} \color[HTML]{000000} 0.39 (0.05) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{43AF78}} \color[HTML]{F1F1F1} 61.72 (48.61) & {\cellcolor[HTML]{BAE5DC}} \color[HTML]{000000} 29.45 (45.58) & {\cellcolor[HTML]{2B9452}} \color[HTML]{F1F1F1} 71.7 (35.5) & {\cellcolor[HTML]{D8F0EF}} \color[HTML]{000000} 19.1 (11.3) & {\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} 1.3 (0.46) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{BDE6DE}} \color[HTML]{000000} 0.29 (0.06) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{D1EEE9}} \color[HTML]{000000} 22.97 (42.06) & {\cellcolor[HTML]{63C0A0}} \color[HTML]{000000} 51.02 (49.99) & {\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 (0.7) & {\cellcolor[HTML]{EBF7FA}} \color[HTML]{000000} 8.6 (14.7) \\
range physchem range ap & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 2.2 (0.4) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.06 (0.04) & {\cellcolor[HTML]{A5DDD0}} \color[HTML]{000000} 0.34 (0.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{61BF9E}} \color[HTML]{000000} 51.72 (49.97) & {\cellcolor[HTML]{98D8C9}} \color[HTML]{000000} 37.81 (48.49) & {\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]{BAE5DC}} \color[HTML]{000000} 29.3 (35.2) \\
range physchem range ecfp4 & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 3.1 (0.94) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.13 (0.01) & {\cellcolor[HTML]{8DD3C0}} \color[HTML]{000000} 0.4 (0.03) & {\cellcolor[HTML]{D8F0EF}} \color[HTML]{000000} 19.2 (3.8) & {\cellcolor[HTML]{D8F0EF}} \color[HTML]{000000} 19.2 (3.8) & {\cellcolor[HTML]{005321}} \color[HTML]{F1F1F1} 94.92 (21.96) & {\cellcolor[HTML]{5CBD98}} \color[HTML]{F1F1F1} 53.12 (49.9) & {\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} 99.8 (0.7) \\
range physchem range ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 4.2 (1.25) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.12 (0.02) & {\cellcolor[HTML]{80CDB7}} \color[HTML]{000000} 0.43 (0.04) & {\cellcolor[HTML]{DEF2F4}} \color[HTML]{000000} 16.2 (10.6) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 14.6 (8.7) & {\cellcolor[HTML]{006227}} \color[HTML]{F1F1F1} 90.7 (29.04) & {\cellcolor[HTML]{7DCCB5}} \color[HTML]{000000} 44.45 (49.69) & {\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]{005B25}} \color[HTML]{F1F1F1} 92.7 (17.0) \\
range physchem range ecfp4 counts & {\cellcolor[HTML]{F3FAFC}} \color[HTML]{000000} 6.5 (0.92) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.17 (0.01) & {\cellcolor[HTML]{6AC4A7}} \color[HTML]{000000} 0.49 (0.01) & {\cellcolor[HTML]{B5E3D9}} \color[HTML]{000000} 30.8 (0.0) & {\cellcolor[HTML]{D0EDE9}} \color[HTML]{000000} 23.1 (0.0) & {\cellcolor[HTML]{067230}} \color[HTML]{F1F1F1} 85.31 (35.4) & {\cellcolor[HTML]{1F8742}} \color[HTML]{F1F1F1} 76.25 (42.56) & {\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} 99.9 (0.2) \\
range physchem maxsim ecfp4 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.4 (0.8) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{BCE6DD}} \color[HTML]{000000} 0.29 (0.07) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{DFF3F5}} \color[HTML]{000000} 15.47 (36.16) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 39.84 (48.96) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00451C}} \color[HTML]{F1F1F1} 99.5 (0.8) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 14.6 (20.0) \\
range physchem maxsim ecfp6 & {\cellcolor[HTML]{F6FCFD}} \color[HTML]{000000} 1.1 (0.3) & {\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]{D4EFEC}} \color[HTML]{000000} 21.25 (40.91) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 40.0 (48.99) & {\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]{E3F4F7}} \color[HTML]{000000} 13.7 (19.6) \\
range physchem maxsim ap & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 1.4 (0.66) & {\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]{DDF2F3}} \color[HTML]{000000} 16.41 (37.03) & {\cellcolor[HTML]{9FDACC}} \color[HTML]{000000} 36.02 (48.0) & {\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} 99.7 (0.9) & {\cellcolor[HTML]{DDF2F3}} \color[HTML]{000000} 16.4 (25.8) \\
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}