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results_jak2_graph_ga_raw.tex
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results_jak2_graph_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]{F5FBFC}} \color[HTML]{000000} 1.5 (0.67) & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 0.01 (0.03) & {\cellcolor[HTML]{B7E4DA}} \color[HTML]{000000} 0.3 (0.05) & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.5 (3.1) & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.5 (3.1) & {\cellcolor[HTML]{DBF2F2}} \color[HTML]{000000} 17.4 (37.91) & {\cellcolor[HTML]{D6F0EE}} \color[HTML]{000000} 20.1 (40.07) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{1C8540}} \color[HTML]{F1F1F1} 77.7 (16.1) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.7 (0.5) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
maxsim ecfp4 & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.4 (0.66) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.02 (0.05) & {\cellcolor[HTML]{A8DED2}} \color[HTML]{000000} 0.34 (0.08) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 2.3 (3.5) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 2.3 (3.5) & {\cellcolor[HTML]{E2F4F7}} \color[HTML]{000000} 14.4 (35.11) & {\cellcolor[HTML]{D1EEEA}} \color[HTML]{000000} 22.6 (41.82) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{137D39}} \color[HTML]{F1F1F1} 80.6 (8.1) & {\cellcolor[HTML]{00471C}} \color[HTML]{F1F1F1} 99.2 (2.4) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
maxsim ecfp6 & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 1.6 (0.66) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.02 (0.05) & {\cellcolor[HTML]{A0DBCD}} \color[HTML]{000000} 0.36 (0.1) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 2.3 (3.5) & {\cellcolor[HTML]{F4FBFC}} \color[HTML]{000000} 2.3 (3.5) & {\cellcolor[HTML]{B2E2D7}} \color[HTML]{000000} 31.6 (46.49) & {\cellcolor[HTML]{D8F0EF}} \color[HTML]{000000} 19.4 (39.54) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{0D7836}} \color[HTML]{F1F1F1} 82.6 (13.9) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
maxsim ap & {\cellcolor[HTML]{F0F9FB}} \color[HTML]{000000} 1.8 (0.6) & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 0.01 (0.02) & {\cellcolor[HTML]{ACDFD4}} \color[HTML]{000000} 0.33 (0.06) & {\cellcolor[HTML]{F3FAFC}} \color[HTML]{000000} 3.1 (3.8) & {\cellcolor[HTML]{F3FAFC}} \color[HTML]{000000} 3.1 (3.8) & {\cellcolor[HTML]{F1FAFC}} \color[HTML]{000000} 4.4 (20.51) & {\cellcolor[HTML]{CEEDE8}} \color[HTML]{000000} 23.9 (42.65) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{0A7633}} \color[HTML]{F1F1F1} 83.8 (4.7) & {\cellcolor[HTML]{00451C}} \color[HTML]{F1F1F1} 99.6 (1.2) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range qed & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 1.4 (0.92) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.01 (0.02) & {\cellcolor[HTML]{B2E2D7}} \color[HTML]{000000} 0.32 (0.04) & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 3.8 (3.8) & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 3.8 (3.8) & {\cellcolor[HTML]{E6F5F9}} \color[HTML]{000000} 11.8 (32.26) & {\cellcolor[HTML]{ACDFD4}} \color[HTML]{000000} 33.0 (47.02) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{0D7836}} \color[HTML]{F1F1F1} 82.5 (11.6) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 99.9 (0.3) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range ecfp4 & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 3.3 (0.64) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.22 (0.01) & {\cellcolor[HTML]{72C7AD}} \color[HTML]{000000} 0.47 (0.01) & {\cellcolor[HTML]{DBF1F1}} \color[HTML]{000000} 17.7 (8.5) & {\cellcolor[HTML]{DBF1F1}} \color[HTML]{000000} 17.7 (8.5) & {\cellcolor[HTML]{238B45}} \color[HTML]{F1F1F1} 74.8 (43.42) & {\cellcolor[HTML]{0C7735}} \color[HTML]{F1F1F1} 82.9 (37.65) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) & {\cellcolor[HTML]{00451C}} \color[HTML]{F1F1F1} 99.6 (0.5) & {\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]{F4FBFC}} \color[HTML]{000000} 3.7 (1.0) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.23 (0.01) & {\cellcolor[HTML]{72C7AD}} \color[HTML]{000000} 0.47 (0.01) & {\cellcolor[HTML]{DEF2F4}} \color[HTML]{000000} 16.2 (5.4) & {\cellcolor[HTML]{DEF2F4}} \color[HTML]{000000} 16.2 (5.4) & {\cellcolor[HTML]{1C8540}} \color[HTML]{F1F1F1} 77.5 (41.76) & {\cellcolor[HTML]{006428}} \color[HTML]{F1F1F1} 90.0 (30.0) & {\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) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 2.1 (1.14) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.06 (0.07) & {\cellcolor[HTML]{8FD4C2}} \color[HTML]{000000} 0.4 (0.07) & {\cellcolor[HTML]{EDF8FB}} \color[HTML]{000000} 6.9 (2.3) & {\cellcolor[HTML]{EDF8FB}} \color[HTML]{000000} 6.9 (2.3) & {\cellcolor[HTML]{AADFD3}} \color[HTML]{000000} 33.3 (47.13) & {\cellcolor[HTML]{90D4C3}} \color[HTML]{000000} 39.7 (48.93) & {\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 ap & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 4.7 (0.78) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.21 (0.02) & {\cellcolor[HTML]{78CAB1}} \color[HTML]{000000} 0.45 (0.01) & {\cellcolor[HTML]{D6F0EE}} \color[HTML]{000000} 20.0 (6.2) & {\cellcolor[HTML]{D6F0EE}} \color[HTML]{000000} 20.0 (6.2) & {\cellcolor[HTML]{097532}} \color[HTML]{F1F1F1} 84.1 (36.57) & {\cellcolor[HTML]{006027}} \color[HTML]{F1F1F1} 91.4 (28.04) & {\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]{F2FAFC}} \color[HTML]{000000} 3.7 (1.1) & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 0.21 (0.01) & {\cellcolor[HTML]{77C9B0}} \color[HTML]{000000} 0.46 (0.01) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 14.6 (5.4) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 14.6 (5.4) & {\cellcolor[HTML]{147E3A}} \color[HTML]{F1F1F1} 80.3 (39.77) & {\cellcolor[HTML]{006729}} \color[HTML]{F1F1F1} 89.2 (31.04) & {\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]{F5FBFC}} \color[HTML]{000000} 3.5 (0.81) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.22 (0.01) & {\cellcolor[HTML]{78CAB1}} \color[HTML]{000000} 0.45 (0.01) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 14.6 (5.4) & {\cellcolor[HTML]{E1F4F6}} \color[HTML]{000000} 14.6 (5.4) & {\cellcolor[HTML]{117B38}} \color[HTML]{F1F1F1} 81.4 (38.91) & {\cellcolor[HTML]{016E2D}} \color[HTML]{F1F1F1} 86.8 (33.85) & {\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]{F2FAFC}} \color[HTML]{000000} 3.9 (1.04) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.23 (0.0) & {\cellcolor[HTML]{72C7AD}} \color[HTML]{000000} 0.47 (0.01) & {\cellcolor[HTML]{DCF2F2}} \color[HTML]{000000} 16.9 (5.8) & {\cellcolor[HTML]{DCF2F2}} \color[HTML]{000000} 16.9 (5.8) & {\cellcolor[HTML]{208843}} \color[HTML]{F1F1F1} 76.1 (42.65) & {\cellcolor[HTML]{005924}} \color[HTML]{F1F1F1} 93.6 (24.48) & {\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} 100.0 (0.0) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem maxsim ecfp4 & {\cellcolor[HTML]{F5FBFD}} \color[HTML]{000000} 1.8 (0.6) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.03 (0.05) & {\cellcolor[HTML]{90D4C3}} \color[HTML]{000000} 0.4 (0.04) & {\cellcolor[HTML]{ECF8FB}} \color[HTML]{000000} 7.7 (0.0) & {\cellcolor[HTML]{ECF8FB}} \color[HTML]{000000} 7.7 (0.0) & {\cellcolor[HTML]{DBF2F2}} \color[HTML]{000000} 17.4 (37.91) & {\cellcolor[HTML]{6DC5A9}} \color[HTML]{000000} 48.1 (49.96) & {\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 (2.7) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem maxsim ecfp6 & {\cellcolor[HTML]{F5FBFC}} \color[HTML]{000000} 1.8 (0.75) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.04 (0.06) & {\cellcolor[HTML]{9AD8CA}} \color[HTML]{000000} 0.37 (0.08) & {\cellcolor[HTML]{ECF8FB}} \color[HTML]{000000} 7.7 (0.0) & {\cellcolor[HTML]{ECF8FB}} \color[HTML]{000000} 7.7 (0.0) & {\cellcolor[HTML]{E7F6F9}} \color[HTML]{000000} 11.4 (31.78) & {\cellcolor[HTML]{84CFB9}} \color[HTML]{000000} 42.7 (49.46) & {\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 (0.3) & {\cellcolor[HTML]{00441B}} \color[HTML]{F1F1F1} 100.0 (0.0) \\
range physchem maxsim ap & {\cellcolor[HTML]{F2FAFC}} \color[HTML]{000000} 2.4 (1.2) & {\cellcolor[HTML]{F7FCFD}} \color[HTML]{000000} 0.04 (0.05) & {\cellcolor[HTML]{97D7C7}} \color[HTML]{000000} 0.38 (0.06) & {\cellcolor[HTML]{ECF8FB}} \color[HTML]{000000} 7.7 (0.0) & {\cellcolor[HTML]{ECF8FB}} \color[HTML]{000000} 7.7 (0.0) & {\cellcolor[HTML]{E4F5F8}} \color[HTML]{000000} 13.0 (33.63) & {\cellcolor[HTML]{94D6C5}} \color[HTML]{000000} 38.8 (48.73) & {\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) \\
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}