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diff test-data/qed_test_unweighted.tab @ 0:5ccd3a432785 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/qed commit 4379e712f76f2bb12ee2cc270dd8a0e806df2cd6
author bgruening
date Tue, 23 May 2017 03:57:14 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/qed_test_unweighted.tab	Tue May 23 03:57:14 2017 -0400
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+MW	ALOGP	HBA	HBD	PSA	ROTB	AROM	ALERTS	LRo5	QED	NAME	SMILES
+286.34	1.092	6	3	101.88	4	2	1	0	0.713	Abacavir	Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](CO)C=C3)c2n1
+181.21	-0.600	4	2	83.47	4	0	2	0	0.559	Acamprosate	CC(=O)NCCCS(O)(=O)=O
+336.43	2.365	5	3	87.66	10	1	1	0	0.624	Acebutolol	CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O
+151.16	1.351	2	2	49.33	1	1	1	0	0.688	Acetaminophen	CC(=O)Nc1ccc(O)cc1
+222.25	-0.856	5	2	115.04	2	1	1	0	0.645	Acetazolamide	CC(=O)Nc1nnc(s1)S(N)(=O)=O
+324.40	2.210	4	2	92.34	4	1	1	0	0.848	Acetohexamide	CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
+411.57	3.492	6	1	47.02	7	2	1	0	0.711	Acetophenazine	CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1
+329.37	3.327	4	1	39.72	4	2	0	0	0.919	Paroxetine	Fc4ccc(C1CCNCC1COc3ccc2OCOc2c3)cc4
+270.21	3.254	3	1	55.13	2	2	0	0	0.921	Leflunomide	Cc1oncc1C(=O)Nc2ccc(C(F)(F)F)cc2
+312.42	2.318	3	1	50.16	2	2	0	0	0.950	Granisetron	CN1C4CCCC1CC(NC(=O)c2nn(C)c3ccccc23)C4
+314.50	4.271	2	1	19.03	4	2	0	0	0.830	Pergolide	CCCN2CC(CSC)CC1c3cccc4[nH]cc(CC12)c34
+276.38	1.963	3	1	45.33	3	1	0	0	0.941	Molindone	CCc3c(C)[nH]c2CCC(CN1CCOCC1)C(=O)c23
+561.55	6.941	6	2	118.77	21	1	5	2	0.114	ChloramphenicalPalmitate	CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+]([O-])=O)cc1
+663.41	6.279	8	3	108.33	22	0	3	2	0.110	ClindamycinPalmitate	CCCCCCCCCCCCCCCOC(=O)C2C(O)C(O)C(C(NC(=O)C1CC(CCC)CN1C)C(C)Cl)OC2SC
+610.67	6.319	10	1	143.34	10	5	2	2	0.124	CandesartanCilexetil	CCOc3nc2cccc(C(=O)OC(C)OC(=O)OC1CCCCC1)c2n3Cc6ccc(c4ccccc4c5nn[nH]n5)cc6
+315.87	5.188	2	0	3.24	3	3	0	1	0.553	Chlorprothixene	CN(C)CCC=c2c1ccccc1sc3ccc(Cl)cc23
+366.84	5.505	3	1	54.37	2	2	0	1	0.759	Atovaquone	O=c3c(O)c(C2CCC(c1ccc(Cl)cc1)CC2)c(=O)c4ccccc34
+314.86	4.528	2	0	6.48	4	2	0	0	0.707	Clomipramine	CN(C)CCCN3c1ccccc1CCc2ccc(Cl)cc23
+309.48	5.015	2	0	3.24	2	2	0	1	0.651	Methixene	CN4CCCC(CC3c1ccccc1Sc2ccccc23)C4
+312.48	5.020	3	0	6.48	5	2	0	1	0.669	Ethopropazine	CCN(CC)C(C)Cn3c1ccccc1sc2ccccc23
+337.46	-0.558	6	5	173.33	7	1	3	0	0.292	Famotidine	N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O
+252.35	0.597	5	3	88.89	5	1	5	0	0.411	Cimetidine	CNC(=NCCSCc1nc[nH]c1C)NC#N
+301.39	2.298	3	5	96.29	7	2	4	0	0.389	Tegaserod	CCCCCNC(=N)NN=Cc1c[nH]c2ccc(CO)cc12
+395.42	-0.172	8	4	158.21	5	1	4	0	0.275	Cefdinir	C=CC3=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c1csc(N)n1)C2SC3
+494.57	2.496	7	2	113.01	6	2	4	0	0.382	CarbenicillinIndanyl	CC5(C)SC4C(NC(=O)C(C(=O)Oc2ccc1CCCc1c2)c3ccccc3)C(=O)N4C5C(=O)O