Mercurial > repos > bgruening > openbabel_spectrophore_search

diff test-data/ob_genprop_on_CID2244.tabular @ 0:7133973beaf0 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
author bgruening
date Sat, 20 May 2017 08:40:10 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ob_genprop_on_CID2244.tabular	Sat May 20 08:40:10 2017 -0400
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+Molecular weight	logP	Hydrogen-bond donors	Hydrogen-bond acceptors	Polar surface area	Molecular refractivity	Rotatable bonds	Canonical SMILES	InChI	InChI key	Number of rings	Number of heavy atoms	Spectrophores(TM)
+180.1574199999999	1.3100999999999998	1	4	63.6	44.900299999999994	3	CC(=O)Oc1ccccc1C(=O)O	InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	1	13	-1.454, -1.106, -1.162, 0.285, 0.369, 1.008, 0.144, -0.956, 0.133, 0.883, 1.828, 0.029, -1.312, -1.424, -1.287, -0.644, 0.590, 0.746, -0.127, 0.535, 0.368, 0.930, 1.721, -0.097, -1.591, -0.888, -1.332, 0.013, 0.889, 0.249, -0.343, -0.346, -0.047, 1.471, 1.595, 0.329, -1.101, -1.186, 0.953, 0.953, -0.644, -0.653, -1.136, 1.547, 0.533, -0.262, -0.274, 1.270