Mercurial > repos > bgruening > openbabel_spectrophore_search

comparison ob_spectrophore_search.xml @ 15:f5d7ffbb2d33 draft default tip

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit d9c51279c061a1da948a2582d5b502ca7573adbf
author bgruening
date Thu, 15 Aug 2024 11:03:22 +0000
parents afd14e10a318
children
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14:330514267c57 15:f5d7ffbb2d33
1 <tool id="openbabel_spectrophore_search" name="Spectrophores search" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> 1 <tool id="openbabel_spectrophore_search" name="Spectrophores search" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>- similarity search based on 1D chemical features</description> 2 <description>- similarity search based on 1D chemical features</description>
3 <macros> 3 <macros>
4 <import>macros.xml</import> 4 <import>macros.xml</import>
5 <token name="@GALAXY_VERSION@">0</token> 5 <token name="@GALAXY_VERSION@">1</token>
6 </macros> 6 </macros>
7 <expand macro="requirements"> 7 <expand macro="requirements">
8 <requirement type="package" version="1.19.1">numpy</requirement> 8 <requirement type="package" version="1.19.1">numpy</requirement>
9 </expand> 9 </expand>
10 <command detect_errors="aggressive"> 10 <command detect_errors="aggressive">
88 N M O'Boyle, C Morley and G R Hutchison - `Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`_ 88 N M O'Boyle, C Morley and G R Hutchison - `Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`_
89 89
90 Silicos_ - |Spectrophores (TM)| is a registered tool implemented in the open-source OpenBabel. 90 Silicos_ - |Spectrophores (TM)| is a registered tool implemented in the open-source OpenBabel.
91 91
92 .. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://www.biomedcentral.com/content/pdf/1752-153X-2-5.pdf 92 .. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://www.biomedcentral.com/content/pdf/1752-153X-2-5.pdf
93 .. _Silicos: http://openbabel.org/docs/dev/Fingerprints/spectrophore.html 93 .. _Silicos: https://open-babel.readthedocs.io/en/latest/Fingerprints/spectrophore.html
94 .. |Spectrophores (TM)| unicode:: Spectrophores U+2122 94 .. |Spectrophores (TM)| unicode:: Spectrophores U+2122
95 95
96 ]]> 96 ]]>
97 </help> 97 </help>
98 <expand macro="citations"> 98 <expand macro="citations">