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comparison retropath2_wrapper.xml @ 10:db0138e42c19 draft

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planemo upload commit be50878b7e90467860bbe85aac55ea8e3507d1e5
author tduigou
date Thu, 20 Apr 2023 08:14:22 +0000
parents 23d2987132ab
children 805988211e6c
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9:23d2987132ab 10:db0138e42c19
1 <tool id="retropath2_wrapper" name="RetroPath2.0" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.09"> 1 <tool id="retropath2_wrapper" name="RetroPath2.0" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.09" license="MIT">
2 <description>Build a reaction network from a set of source compounds to a set of sink compounds</description> 2 <description>Build a reaction network from a set of source compounds to a set of sink compounds</description>
3 <macros> 3 <macros>
4 <token name="@VERSION_SUFFIX@">0</token> 4 <token name="@VERSION_SUFFIX@">0</token>
5 <token name="@TOOL_VERSION@">3.0.0</token> 5 <token name="@TOOL_VERSION@">3.0.1</token>
6 </macros> 6 </macros>
7 <requirements> 7 <requirements>
8 <requirement type="package" version="@TOOL_VERSION@">retropath2_wrapper</requirement> 8 <requirement type="package" version="@TOOL_VERSION@">retropath2_wrapper</requirement>
9 </requirements> 9 </requirements>
10 <stdio> 10 <stdio>
72 <param name="rulesfile" value="rules.csv" /> 72 <param name="rulesfile" value="rules.csv" />
73 <param name="sinkfile" value="sink.csv" /> 73 <param name="sinkfile" value="sink.csv" />
74 <param name="source_inchi" value="InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" /> 74 <param name="source_inchi" value="InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" />
75 <output name="Reaction_Network" file="results_retropath2.csv" ftype="csv" compare="diff"/> 75 <output name="Reaction_Network" file="results_retropath2.csv" ftype="csv" compare="diff"/>
76 </test> 76 </test>
77 </tests> 77 </tests>
78 <help><![CDATA[ 78 <help><![CDATA[
79 Retropath2.0 wrapper 79 Retropath2.0 wrapper
80 ==================== 80 ====================
81 81
82 82
105 105
106 Output 106 Output
107 ------ 107 ------
108 108
109 * **Reaction Network**\ : CSV file containing retrosynthesis network which provides reactions in the reaction SMILES format and chemicals in both SMILES and InChI formats along with other information like the score for each reaction. 109 * **Reaction Network**\ : CSV file containing retrosynthesis network which provides reactions in the reaction SMILES format and chemicals in both SMILES and InChI formats along with other information like the score for each reaction.
110
111 Project Links
112 ---------------------
113
114 * `GitHub <https://github.com/brsynth/RetroPath2-wrapper>`_
115
116 Version
117 ----------
118
119 2.3.1
120
121 Authors
122 -------
123
124 * **Joan Hérisson**
125 * Melchior du Lac
126
127 License
128 -------
129
130 This project is licensed under the `MIT <https://github.com/brsynth/RetroPath2-wrapper/blob/master/LICENSE>`_ License.
131
132 Acknowledgments
133 ---------------
134
135 * Thomas Duigou
136
137 ]]></help> 110 ]]></help>
138 <citations> 111 <citations>
139 <citation type="doi">10.1016/j.ymben.2017.12.002 </citation> 112 <citation type="doi">10.1016/j.ymben.2017.12.002 </citation>
140 </citations> 113 </citations>
141 </tool> 114 </tool>