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results_jak2_smiles_ga_raw.tex
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results_jak2_smiles_ga_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]{F1FAFC}} \color[HTML]{000000} 3.2 (0.75) & {\cellcolor[HTML]{E7F6F9}} \color[HTML]{000000} 0.11 (0.05) & {\cellcolor[HTML]{68C3A6}} \color[HTML]{000000} 0.49 (0.06) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{67C2A5}} \color[HTML]{000000} 49.8 (50.0) & {\cellcolor[HTML]{DFF3F5}} \color[HTML]{000000} 15.6 (36.29) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{2B9452}} \color[HTML]{F1F1F1} 71.7 (10.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{004D1F}} \color[HTML]{F1F1F1} 97.0 (5.8) \\
maxsim ecfp4 & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 2.9 (0.3) & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 0.11 (0.04) & {\cellcolor[HTML]{62C09F}} \color[HTML]{000000} 0.51 (0.03) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{4CB484}} \color[HTML]{F1F1F1} 58.7 (49.24) & {\cellcolor[HTML]{D8F0EF}} \color[HTML]{000000} 19.3 (39.47) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{238B45}} \color[HTML]{F1F1F1} 74.7 (9.8) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{004A1E}} \color[HTML]{F1F1F1} 97.9 (3.8) \\
maxsim ecfp6 & {\cellcolor[HTML]{EFF9FB}} \color[HTML]{000000} 2.9 (0.7) & {\cellcolor[HTML]{E8F6FA}} \color[HTML]{000000} 0.1 (0.05) & {\cellcolor[HTML]{6DC5A9}} \color[HTML]{000000} 0.48 (0.07) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{64C1A2}} \color[HTML]{000000} 50.5 (50.0) & {\cellcolor[HTML]{DFF3F5}} \color[HTML]{000000} 15.5 (36.19) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{2A9350}} \color[HTML]{F1F1F1} 72.1 (10.9) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{004C1E}} \color[HTML]{F1F1F1} 97.4 (4.9) \\
maxsim ap & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 4.3 (1.0) & {\cellcolor[HTML]{E7F6F9}} \color[HTML]{000000} 0.11 (0.04) & {\cellcolor[HTML]{61BF9E}} \color[HTML]{000000} 0.52 (0.05) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.0 (0.0) & {\cellcolor[HTML]{5EBE9B}} \color[HTML]{000000} 52.4 (49.94) & {\cellcolor[HTML]{DFF3F5}} \color[HTML]{000000} 15.5 (36.19) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{268F4A}} \color[HTML]{F1F1F1} 73.5 (8.7) & {\cellcolor[HTML]{00471C}} \color[HTML]{F1F1F1} 99.2 (2.1) & {\cellcolor[HTML]{00491D}} \color[HTML]{F1F1F1} 98.4 (3.5) \\
range qed & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 4.3 (0.64) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 0.13 (0.02) & {\cellcolor[HTML]{57BA92}} \color[HTML]{F1F1F1} 0.55 (0.02) & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 5.4 (6.9) & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 5.4 (6.9) & {\cellcolor[HTML]{2C9553}} \color[HTML]{F1F1F1} 71.1 (45.33) & {\cellcolor[HTML]{63C0A0}} \color[HTML]{000000} 51.1 (49.99) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{005221}} \color[HTML]{F1F1F1} 95.7 (3.1) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{005020}} \color[HTML]{F1F1F1} 96.1 (5.5) \\
range ecfp4 & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 5.5 (0.92) & {\cellcolor[HTML]{E3F4F8}} \color[HTML]{000000} 0.21 (0.01) & {\cellcolor[HTML]{72C7AD}} \color[HTML]{000000} 0.47 (0.01) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{05712F}} \color[HTML]{F1F1F1} 85.8 (34.91) & {\cellcolor[HTML]{005924}} \color[HTML]{F1F1F1} 93.4 (24.83) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00471C}} \color[HTML]{F1F1F1} 98.9 (1.4) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00451C}} \color[HTML]{F1F1F1} 99.6 (0.5) \\
range ecfp4 counts & {\cellcolor[HTML]{EFF9FB}} \color[HTML]{000000} 5.1 (0.7) & {\cellcolor[HTML]{E3F4F7}} \color[HTML]{000000} 0.21 (0.01) & {\cellcolor[HTML]{72C7AD}} \color[HTML]{000000} 0.47 (0.01) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{05712F}} \color[HTML]{F1F1F1} 85.9 (34.8) & {\cellcolor[HTML]{005B25}} \color[HTML]{F1F1F1} 92.6 (26.18) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00471C}} \color[HTML]{F1F1F1} 98.9 (1.5) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem & {\cellcolor[HTML]{F3FAFC}} \color[HTML]{000000} 5.5 (0.92) & {\cellcolor[HTML]{E5F5F9}} \color[HTML]{000000} 0.14 (0.01) & {\cellcolor[HTML]{4FB688}} \color[HTML]{F1F1F1} 0.57 (0.02) & {\cellcolor[HTML]{E3F4F7}} \color[HTML]{000000} 13.8 (7.5) & {\cellcolor[HTML]{E3F4F7}} \color[HTML]{000000} 13.8 (7.5) & {\cellcolor[HTML]{339E60}} \color[HTML]{F1F1F1} 68.0 (46.65) & {\cellcolor[HTML]{77C9B0}} \color[HTML]{000000} 45.8 (49.82) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00451C}} \color[HTML]{F1F1F1} 99.6 (0.7) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{005B25}} \color[HTML]{F1F1F1} 92.8 (9.5) \\
range physchem range ap & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 4.7 (1.1) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 0.2 (0.02) & {\cellcolor[HTML]{70C6AC}} \color[HTML]{000000} 0.48 (0.0) & {\cellcolor[HTML]{005522}} \color[HTML]{F1F1F1} 94.6 (11.9) & {\cellcolor[HTML]{005522}} \color[HTML]{F1F1F1} 94.6 (11.9) & {\cellcolor[HTML]{27904C}} \color[HTML]{F1F1F1} 73.4 (44.19) & {\cellcolor[HTML]{006328}} \color[HTML]{F1F1F1} 90.3 (29.6) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.7 (0.5) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{004A1E}} \color[HTML]{F1F1F1} 98.0 (2.0) \\
range physchem range ecfp4 & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 4.9 (1.04) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 0.21 (0.01) & {\cellcolor[HTML]{77C9B0}} \color[HTML]{000000} 0.46 (0.0) & {\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} 88.5 (31.9) & {\cellcolor[HTML]{005522}} \color[HTML]{F1F1F1} 94.8 (22.2) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.9 (0.3) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.9 (0.3) \\
range physchem range ecfp6 & {\cellcolor[HTML]{F3FAFC}} \color[HTML]{000000} 4.3 (0.46) & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 0.22 (0.0) & {\cellcolor[HTML]{77C9B0}} \color[HTML]{000000} 0.46 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{006B2B}} \color[HTML]{F1F1F1} 87.9 (32.61) & {\cellcolor[HTML]{005321}} \color[HTML]{F1F1F1} 95.1 (21.59) & {\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 (0.4) \\
range physchem range ecfp4 counts & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 4.8 (1.08) & {\cellcolor[HTML]{E0F3F5}} \color[HTML]{000000} 0.21 (0.01) & {\cellcolor[HTML]{75C9AF}} \color[HTML]{000000} 0.46 (0.01) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{006B2B}} \color[HTML]{F1F1F1} 87.9 (32.61) & {\cellcolor[HTML]{005622}} \color[HTML]{F1F1F1} 94.4 (22.99) & {\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]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem maxsim ecfp4 & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 5.2 (1.47) & {\cellcolor[HTML]{E0F3F5}} \color[HTML]{000000} 0.13 (0.03) & {\cellcolor[HTML]{54B88E}} \color[HTML]{F1F1F1} 0.56 (0.03) & {\cellcolor[HTML]{E4F5F8}} \color[HTML]{000000} 13.1 (9.1) & {\cellcolor[HTML]{E4F5F8}} \color[HTML]{000000} 13.1 (9.1) & {\cellcolor[HTML]{3EAA70}} \color[HTML]{F1F1F1} 63.9 (48.03) & {\cellcolor[HTML]{8AD2BE}} \color[HTML]{000000} 41.1 (49.2) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.8 (0.6) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.7 (0.9) & {\cellcolor[HTML]{006B2B}} \color[HTML]{F1F1F1} 87.9 (11.6) \\
range physchem maxsim ecfp6 & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 5.2 (1.47) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 0.12 (0.02) & {\cellcolor[HTML]{55B98F}} \color[HTML]{F1F1F1} 0.56 (0.05) & {\cellcolor[HTML]{E4F5F8}} \color[HTML]{000000} 13.1 (7.7) & {\cellcolor[HTML]{E4F5F8}} \color[HTML]{000000} 13.1 (7.7) & {\cellcolor[HTML]{43AF78}} \color[HTML]{F1F1F1} 61.8 (48.59) & {\cellcolor[HTML]{8CD2BF}} \color[HTML]{000000} 40.9 (49.16) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.8 (0.6) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.9 (0.3) & {\cellcolor[HTML]{006328}} \color[HTML]{F1F1F1} 90.6 (13.2) \\
range physchem maxsim ap & {\cellcolor[HTML]{EFF9FB}} \color[HTML]{000000} 5.9 (2.17) & {\cellcolor[HTML]{EDF8FB}} \color[HTML]{000000} 0.13 (0.04) & {\cellcolor[HTML]{4EB586}} \color[HTML]{F1F1F1} 0.58 (0.03) & {\cellcolor[HTML]{E3F4F7}} \color[HTML]{000000} 13.8 (4.6) & {\cellcolor[HTML]{E3F4F7}} \color[HTML]{000000} 13.8 (4.6) & {\cellcolor[HTML]{44AF79}} \color[HTML]{F1F1F1} 61.4 (48.68) & {\cellcolor[HTML]{97D7C7}} \color[HTML]{000000} 38.2 (48.59) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00451C}} \color[HTML]{F1F1F1} 99.4 (0.5) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{005221}} \color[HTML]{F1F1F1} 95.5 (5.6) \\
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}