Mercurial > repos > bgruening > openbabel_spectrophore_search

view test-data/ob_genprop_on_CID2244.tabular @ 2:01b88210c2c6 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 78ac0521d7df684e96c1b9c1ba2a17b02e681608
author bgruening
date Sat, 20 May 2017 20:04:33 -0400
parents 7133973beaf0
children
line wrap: on
line source

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