Mercurial > repos > bgruening > silicos_it
diff qed/tool-data/qed_test_unweighted.tab @ 0:bb92d30b4f52 draft
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author | bgruening |
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date | Thu, 15 Aug 2013 03:34:00 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/qed/tool-data/qed_test_unweighted.tab Thu Aug 15 03:34:00 2013 -0400 @@ -0,0 +1,26 @@ +MW ALOGP HBA HBD PSA ROTB AROM ALERTS QED NAME +286.34 1.092 6 3 101.88 4 2 1 0.713 Abacavir +181.21 0.481 4 2 83.47 5 0 2 0.589 Acamprosate +336.43 2.365 5 3 87.66 11 1 1 0.599 Acebutolol +151.16 1.351 2 2 49.33 2 1 1 0.716 Acetaminophen +222.25 0.225 5 2 115.04 3 1 1 0.708 Acetazolamide +324.40 3.291 4 2 92.34 6 1 1 0.796 Acetohexamide +411.57 3.492 6 1 47.02 7 2 1 0.711 Acetophenazine +329.37 3.327 4 1 39.72 4 2 0 0.919 Paroxetine +270.21 3.146 3 1 55.13 4 2 0 0.937 Leflunomide +312.42 2.318 3 1 50.16 3 2 0 0.965 Granisetron +314.50 3.789 2 1 19.03 4 2 0 0.857 Pergolide +276.38 1.481 3 1 45.33 3 1 0 0.936 Molindone +561.55 6.476 6 2 118.77 23 1 5 0.111 ChloramphenicalPalmitate +663.41 6.279 8 3 108.33 24 0 3 0.101 ClindamycinPalmitate +610.67 5.837 10 1 143.34 13 5 2 0.116 CandesartanCilexetil +315.87 5.079 2 0 3.24 3 3 0 0.559 Chlorprothixene +366.84 5.505 3 1 54.37 2 2 0 0.759 Atovaquone +314.86 4.528 2 0 6.48 4 2 0 0.707 Clomipramine +309.48 5.015 2 0 3.24 2 2 0 0.651 Methixene +312.48 5.020 3 0 6.48 5 2 0 0.669 Ethopropazine +337.46 0.371 6 5 173.33 8 1 3 0.299 Famotidine +252.35 -0.036 5 3 88.89 7 1 5 0.375 Cimetidine +301.39 1.664 3 5 96.29 9 2 4 0.360 Tegaserod +395.42 -0.172 8 4 158.21 6 1 4 0.267 Cefdinir +494.57 2.496 7 2 113.01 8 2 4 0.357 CarbenicillinIndanyl