Mercurial > repos > bgruening > openbabel_genprop

comparison ob_genProp.xml @ 15:50eaae9df8d3 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 11:05:33 +0000
parents a72ae2711a97
children
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14:b249bf9be0d1 15:50eaae9df8d3
1 <tool id="openbabel_genProp" name="Compute physico-chemical properties" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> 1 <tool id="openbabel_genProp" name="Compute physico-chemical properties" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>for a set of molecules</description> 2 <description>for a set of molecules</description>
3 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism--> 3 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
4 <macros> 4 <macros>
5 <import>macros.xml</import> 5 <import>macros.xml</import>
6 <token name="@GALAXY_VERSION@">0</token> 6 <token name="@GALAXY_VERSION@">1</token>
7 </macros> 7 </macros>
8 <expand macro="requirements"/> 8 <expand macro="requirements"/>
9 <command detect_errors="aggressive"> 9 <command detect_errors="aggressive">
10 <![CDATA[ 10 <![CDATA[
11 python '$__tool_directory__/ob_genProp.py' 11 python '$__tool_directory__/ob_genProp.py'
126 126
127 .. |Spectrophores (TM)| unicode:: Spectrophores U+2122 127 .. |Spectrophores (TM)| unicode:: Spectrophores U+2122
128 128
129 `Open Babel`_ 129 `Open Babel`_
130 130
131 .. _Open Babel: http://openbabel.org/wiki/Main_Page 131 .. _Open Babel: https://open-babel.readthedocs.io/en/latest/index.html
132 .. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://www.biomedcentral.com/content/pdf/1752-153X-2-5.pdf 132 .. _`Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit`: http://www.biomedcentral.com/content/pdf/1752-153X-2-5.pdf
133 .. _Silicos: http://openbabel.org/docs/dev/Fingerprints/spectrophore.html 133 .. _Silicos: https://open-babel.readthedocs.io/en/latest/Fingerprints/spectrophore.html
134 134
135 135
136 ]]> 136 ]]>
137 </help> 137 </help>
138 <expand macro="citations"> 138 <expand macro="citations">