Mercurial > repos > tduigou > inchi_to_sink

comparison inchi_to_sink.xml @ 0:ef125d2f57c3 draft

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"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
author tduigou
date Mon, 31 Jan 2022 16:40:21 +0000
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1 <tool id="inchi_to_sink" name="Inchi to sink" version="@TOOL_VERSION@" profile="19.09">
2 <description>Convert InChI input to CSV sink</description>
3 <macros>
4 <token name="@TOOL_VERSION@">1.0.0</token>
5 </macros>
6 <requirements>
7 <requirement type="package" version="0.5">echo</requirement>
8 </requirements>
9 <command detect_errors="exit_code"><![CDATA[
10 echo -e '"name","inchi"\n"$source_name","$source_inchi"' > '$sink'
11 ]]></command>
12 <inputs>
13 <param name="source_inchi" type="text" label="Source InChI" optional="false">
14 <validator type="empty_field" message="InChI string is required"/>
15 </param>
16 <param name="source_name" type="text" value="target" label="Source name">
17 <validator type="empty_field" message="Source name is required"/>
18 </param>
19 </inputs>
20 <outputs>
21 <data name="sink" format="csv" label="${tool.name} - ${source_name}" />
22 </outputs>
23 <tests>
24 <test>
25 <!-- test 1: check if identical outputs are produced -->
26 <param name="source_inchi" value="InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" />
27 <param name="source_name" value="Choline" />
28 <output name="sink" file="sink_to-detect_choline.csv" ftype="csv" compare="diff"/>
29 </test>
30 </tests>
31 <help><![CDATA[
32 Inchi to sink
33 ===============
34
35 Convert Inchi string to CSV sink file for Retropath2.0 Input.
36
37 Input
38 -----
39
40 Required:
41
42 * **source_inchi**\ : (string) Inchi string
43
44 Optional:
45
46 * **source_name**\ : (string) Inchi name (Default=target)
47
48
49 Version
50 ----------
51
52 1.0.0
53
54 Authors
55 -------
56
57 * **Kenza BAZI KABBAJ**
58
59 ]]></help>
60 </tool>